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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:15 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-

Description

1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-, also known as WR 242511, phosphate (1:2) salt, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review very few articles have been published on 1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-pentanediamine, n4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122100522D          

 27 28  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0259906
     RDKit          3D
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-
 62 63  0  0  0  0  0  0  0  0999 V2000
    6.5764    2.2598   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    2.3778   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.5106    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.0858    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.8827    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -0.8752    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.2120   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.2516   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -0.0352   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.1185   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.3705   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0204   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.1597   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.2131   -0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0508   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.7914   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.6661    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.8952    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    2.5051    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    2.8580    2.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.3603   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -3.5000   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -4.6817   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -4.7709   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -3.6049   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -3.7406   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.4082   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    1.6113   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.7995    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    3.2661   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.4415   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    2.0458   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.7070    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    1.8610    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.1564   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.0122    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.7430    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -1.9070    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -1.5854    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.1247    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.4712   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.1643   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    2.5512   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    0.9314   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -2.1821   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -0.4329   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.7711   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    1.8584   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.2916   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.0593    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    0.8636    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    2.6544   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.5724    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    3.3030    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    1.6612    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    2.0695    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.4578    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -5.6209   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -5.7365   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -3.1951   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -4.8403   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -3.7028    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  8  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END


  Mrv1652309122100522D          

 27 28  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259906

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC1=C(OC)C=C(NC(C)CCCN)C2=NC=CC(C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N3O2/c1-5-6-7-8-14-27-22-19(26-4)15-18(25-17(3)10-9-12-23)21-20(22)16(2)11-13-24-21/h11,13,15,17,25H,5-10,12,14,23H2,1-4H3

> <INCHI_KEY>
RDIBJGVCLJKGFR-UHFFFAOYSA-N

> <FORMULA>
C22H35N3O2

> <MOLECULAR_WEIGHT>
373.541

> <EXACT_MASS>
373.272927379

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42005453755164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-[5-(hexyloxy)-6-methoxy-4-methylquinolin-8-yl]pentane-1,4-diamine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.211707427333334

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.05915020919872

> <JCHEM_PKA_STRONGEST_BASIC>
10.20377072939971

> <JCHEM_POLAR_SURFACE_AREA>
69.4

> <JCHEM_REFRACTIVITY>
113.0949

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-[5-(hexyloxy)-6-methoxy-4-methylquinolin-8-yl]pentane-1,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259906
     RDKit          3D
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-
 62 63  0  0  0  0  0  0  0  0999 V2000
    6.5764    2.2598   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    2.3778   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.5106    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.0858    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.8827    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -0.8752    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.2120   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.2516   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -0.0352   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.1185   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.3705   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0204   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.1597   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.2131   -0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0508   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.7914   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.6661    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.8952    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    2.5051    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    2.8580    2.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.3603   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -3.5000   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -4.6817   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -4.7709   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -3.6049   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -3.7406   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.4082   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    1.6113   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.7995    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    3.2661   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.4415   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    2.0458   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.7070    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    1.8610    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.1564   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.0122    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.7430    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -1.9070    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -1.5854    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.1247    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.4712   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.1643   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    2.5512   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    0.9314   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -2.1821   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -0.4329   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.7711   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    1.8584   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.2916   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.0593    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    0.8636    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    2.6544   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.5724    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    3.3030    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    1.6612    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    2.0695    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.4578    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -5.6209   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -5.7365   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -3.1951   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -4.8403   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -3.7028    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  8  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      18.672   1.540   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      25.340   2.310   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    8   12                                                  
CONECT   18   16                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    9   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0259906
HETATM    1  C1  UNL     1       6.576   2.260  -0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.089   2.378  -0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.342   1.511   0.399  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.736   0.086   0.156  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.067  -0.883   1.084  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.582  -0.875   0.996  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.104  -1.212  -0.318  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.703  -1.252  -0.440  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.036  -0.035  -0.632  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.773   1.119  -0.698  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.162   2.370  -0.890  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.336  -0.020  -0.752  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.093  -1.160  -0.690  1.00  0.00           C  
HETATM   14  N1  UNL     1      -3.508  -1.213  -0.809  1.00  0.00           N  
HETATM   15  C12 UNL     1      -4.365  -0.051  -0.976  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.036   0.791  -2.160  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.490   0.666   0.327  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.361   1.895   0.244  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.384   2.505   1.647  1.00  0.00           C  
HETATM   20  N2  UNL     1      -4.058   2.858   2.066  1.00  0.00           N  
HETATM   21  C17 UNL     1      -1.395  -2.360  -0.499  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.086  -3.500  -0.451  1.00  0.00           N  
HETATM   23  C18 UNL     1      -1.482  -4.682  -0.292  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.120  -4.771  -0.172  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.651  -3.605  -0.215  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.123  -3.741  -0.143  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.015  -2.408  -0.376  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.929   1.611  -1.319  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.814   1.800   0.511  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.020   3.266  -0.571  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.774   3.442  -0.499  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.735   2.046  -1.611  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.277   1.707   0.274  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.698   1.861   1.411  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.606  -0.156  -0.898  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.842   0.012   0.361  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.382  -0.743   2.115  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.412  -1.907   0.781  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.154  -1.585   1.704  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.156   0.125   1.292  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.206   2.471  -1.929  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.937   3.164  -0.750  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.674   2.551  -0.183  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.865   0.931  -0.907  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.964  -2.182  -0.771  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.434  -0.433  -1.179  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.896   0.771  -2.896  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.789   1.858  -1.913  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.212   0.292  -2.739  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.995  -0.059   1.032  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.494   0.864   0.747  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.977   2.654  -0.435  1.00  0.00           H  
HETATM   53  H26 UNL     1      -6.402   1.572   0.042  1.00  0.00           H  
HETATM   54  H27 UNL     1      -6.117   3.303   1.749  1.00  0.00           H  
HETATM   55  H28 UNL     1      -5.717   1.661   2.319  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.493   2.070   2.400  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.604   3.458   1.370  1.00  0.00           H  
HETATM   58  H31 UNL     1      -2.052  -5.621  -0.252  1.00  0.00           H  
HETATM   59  H32 UNL     1       0.380  -5.737  -0.042  1.00  0.00           H  
HETATM   60  H33 UNL     1       2.666  -3.195  -0.940  1.00  0.00           H  
HETATM   61  H34 UNL     1       2.342  -4.840  -0.450  1.00  0.00           H  
HETATM   62  H35 UNL     1       2.553  -3.703   0.855  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   12
CONECT   10   11
CONECT   11   41   42   43
CONECT   12   13   13   44
CONECT   13   14   21
CONECT   14   15   45
CONECT   15   16   17   46
CONECT   16   47   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   56   57
CONECT   21   22   22   27
CONECT   22   23
CONECT   23   24   24   58
CONECT   24   25   59
CONECT   25   26   27   27
CONECT   26   60   61   62
END

HMDB0259906
     RDKit          3D
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-
 62 63  0  0  0  0  0  0  0  0999 V2000
    6.5764    2.2598   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    2.3778   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.5106    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.0858    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.8827    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -0.8752    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.2120   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.2516   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -0.0352   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.1185   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.3705   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0204   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.1597   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.2131   -0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0508   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.7914   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.6661    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    1.8952    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    2.5051    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    2.8580    2.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.3603   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -3.5000   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -4.6817   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -4.7709   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -3.6049   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -3.7406   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.4082   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    1.6113   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.7995    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    3.2661   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.4415   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    2.0458   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.7070    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    1.8610    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.1564   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.0122    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.7430    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -1.9070    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -1.5854    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.1247    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.4712   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.1643   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    2.5512   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    0.9314   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -2.1821   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -0.4329   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.7711   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    1.8584   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.2916   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.0593    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    0.8636    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    2.6544   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.5724    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    3.3030    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    1.6612    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    2.0695    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.4578    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -5.6209   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -5.7365   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -3.1951   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -4.8403   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -3.7028    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  8  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
WR 242511, Phosphate (1:2) salt	HMDB

Chemical Formula

C₂₂H₃₅N₃O₂

Average Molecular Weight

373.541

Monoisotopic Molecular Weight

373.272927379

IUPAC Name

N4-[5-(hexyloxy)-6-methoxy-4-methylquinolin-8-yl]pentane-1,4-diamine

Traditional Name

N4-[5-(hexyloxy)-6-methoxy-4-methylquinolin-8-yl]pentane-1,4-diamine

CAS Registry Number

Not Available

SMILES

CCCCCCOC1=C(OC)C=C(NC(C)CCCN)C2=NC=CC(C)=C12

InChI Identifier

InChI=1S/C22H35N3O2/c1-5-6-7-8-14-27-22-19(26-4)15-18(25-17(3)10-9-12-23)21-20(22)16(2)11-13-24-21/h11,13,15,17,25H,5-10,12,14,23H2,1-4H3

InChI Key

RDIBJGVCLJKGFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Methoxyaniline
Anisole
Alkyl aryl ether
Methylpyridine
Secondary aliphatic/aromatic amine
Pyridine
Benzenoid
Heteroaromatic compound
Secondary amine
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.18	ALOGPS
logP	4.21	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.06	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	113.09 m³·mol⁻¹	ChemAxon
Polarizability	45.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	196.663	32859911
AllCCS	[M+H-H2O]+	194.314	32859911
AllCCS	[M+Na]+	199.443	32859911
AllCCS	[M+NH4]+	198.825	32859911
AllCCS	[M-H]-	190.675	32859911
AllCCS	[M+Na-2H]-	191.902	32859911
AllCCS	[M+HCOO]-	193.392	32859911
DeepCCS	[M-2H]-	234.375	30932474
DeepCCS	[M+Na]+	210.031	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.31 minutes	32390414
Predicted by Siyang on May 30, 2022	11.847 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1840.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	478.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	447.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	593.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	972.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	317.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1083.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	437.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-	CCCCCCOC1=C(OC)C=C(NC(C)CCCN)C2=NC=CC(C)=C12	3856.9	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-	CCCCCCOC1=C(OC)C=C(NC(C)CCCN)C2=NC=CC(C)=C12	2983.7	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-	CCCCCCOC1=C(OC)C=C(NC(C)CCCN)C2=NC=CC(C)=C12	3075.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TMS,isomer #1	CCCCCCOC1=C(OC)C=C(NC(C)CCCN[Si](C)(C)C)C2=NC=CC(C)=C12	3013.9	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TMS,isomer #1	CCCCCCOC1=C(OC)C=C(NC(C)CCCN[Si](C)(C)C)C2=NC=CC(C)=C12	2996.6	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TMS,isomer #1	CCCCCCOC1=C(OC)C=C(NC(C)CCCN[Si](C)(C)C)C2=NC=CC(C)=C12	4093.4	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TMS,isomer #2	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN)[Si](C)(C)C)C2=NC=CC(C)=C12	2851.9	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TMS,isomer #2	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN)[Si](C)(C)C)C2=NC=CC(C)=C12	2946.3	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TMS,isomer #2	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN)[Si](C)(C)C)C2=NC=CC(C)=C12	4079.8	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	2910.8	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3044.2	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3620.3	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TMS,isomer #2	CCCCCCOC1=C(OC)C=C(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3090.2	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TMS,isomer #2	CCCCCCOC1=C(OC)C=C(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3082.0	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TMS,isomer #2	CCCCCCOC1=C(OC)C=C(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3958.3	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,3TMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3083.9	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,3TMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3115.1	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,3TMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=NC=CC(C)=C12	3516.4	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(NC(C)CCCN[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3195.7	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(NC(C)CCCN[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3119.4	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(NC(C)CCCN[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	4101.9	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TBDMS,isomer #2	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3060.3	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TBDMS,isomer #2	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3114.7	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,1TBDMS,isomer #2	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	4095.2	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3306.1	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3332.4	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3744.6	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TBDMS,isomer #2	CCCCCCOC1=C(OC)C=C(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3527.6	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TBDMS,isomer #2	CCCCCCOC1=C(OC)C=C(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3368.8	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,2TBDMS,isomer #2	CCCCCCOC1=C(OC)C=C(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	4006.0	Standard polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,3TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3762.4	Semi standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,3TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3561.4	Standard non polar	33892256
1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-,3TBDMS,isomer #1	CCCCCCOC1=C(OC)C=C(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NC=CC(C)=C12	3725.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9075000000-99448a620d8dfd2c669b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133658

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)- (HMDB0259906)

MOL for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

3D MOL for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

3D SDF for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

3D-SDF for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

PDB for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

3D PDB for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

SMILES for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

INCHI for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

Structure for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

3D Structure for HMDB0259906 (1,4-Pentanediamine, N4-(5-(hexyloxy)-6-methoxy-4-methyl-8-quinolinyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra