(10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol

C35H69NO2 — CID 170645822

IUPAC(10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(O)CN(CCCO)CCC(CCCC)CCCCCC
InChIInChI=1S/C35H69NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-24-28-35(38)33-36(30-25-32-37)31-29-34(26-9-6-3)27-23-11-8-5-2/h13-14,16-17,34-35,37-38H,4-12,15,18-33H2,1-3H3/b14-13-,17-16-
InChIKeyQSOIRAPMRGDEKA-AUGURXLVSA-N
MW535.94 g/mol
LogP10.01
Rot. Bonds30

About (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol

(10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol (PubChem CID 170645822) has the molecular formula C35H69NO2 and a molecular weight of 535.94 g/mol. Its IUPAC name is (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol.

Molecular Properties

Compound Name(10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol
PubChem CID170645822
Molecular FormulaC35H69NO2
Molecular Weight535.94 g/mol
Exact Mass535.53
IUPAC Name(10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(O)CN(CCCO)CCC(CCCC)CCCCCC
InChIInChI=1S/C35H69NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-24-28-35(38)33-36(30-25-32-37)31-29-34(26-9-6-3)27-23-11-8-5-2/h13-14,16-17,34-35,37-38H,4-12,15,18-33H2,1-3H3/b14-13-,17-16-
InChIKeyQSOIRAPMRGDEKA-AUGURXLVSA-N
XLogP10.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.94
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

20-(Morpholin-4-ylmethyl)octatriaconta-9,29-diene-19,19-diol
CID 53743270
1-[2-Hydroxyoctadec-9-enyl(methyl)amino]octadec-9-en-2-ol
CID 53950096
4-[2-(Dimethylamino)-1-hydroxyethyl]hexacos-17-enylphosphonic acid
CID 54040960
tris[(12R)-12-hydroxyoctadec-9-enyl]-methylazanium
CID 54232076
bis[(12R)-12-hydroxyoctadec-9-enyl]-dimethylazanium
CID 54421860
1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-methyltetradecyl)amino]tetradecan-2-ol
CID 58527615
1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol
CID 59630639
2-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl-methylamino]ethanol
CID 67476009
1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol
CID 70802079
2-[[5,5-Bis(octadeca-9,12-dienyl)oxolan-2-yl]methyl-methylamino]ethanol
CID 77299194
(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
CID 87119924
tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride
CID 87449075

Frequently Asked Questions

What is the IUPAC name of (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol?
The IUPAC name of (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol (CID 170645822) is (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol.
What is the SMILES notation for (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol?
The canonical SMILES for (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol is CCCCC/C=C\C/C=C\CCCCCCCC(O)CN(CCCO)CCC(CCCC)CCCCCC.
What is the InChIKey of (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol?
The InChIKey is QSOIRAPMRGDEKA-AUGURXLVSA-N. The full InChI is InChI=1S/C35H69NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-24-28-35(38)33-36(30-25-32-37)31-29-34(26-9-6-3)27-23-11-8-5-2/h13-14,16-17,34-35,37-38H,4-12,15,18-33H2,1-3H3/b14-13-,17-16-.
What are the key properties of (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol?
(10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol has a molecular weight of 535.94 g/mol, XLogP of 10.01, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,13Z)-1-[3-butylnonyl(3-hydroxypropyl)amino]nonadeca-10,13-dien-2-ol is sourced from PubChem (CID 170645822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).