[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H71N2O6P — CID 138313509

IUPAC[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,33-34,38H,6-12,14,16-32H2,1-5H3,(H-,36,39,40,41)/b15-13-
InChIKeyZJFXJWJZDLGXGQ-SQFISAMPSA-N
MW646.94 g/mol
LogP8.22
Rot. Bonds32

About [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138313509) has the molecular formula C35H71N2O6P and a molecular weight of 646.94 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138313509
Molecular FormulaC35H71N2O6P
Molecular Weight646.94 g/mol
Exact Mass646.50
IUPAC Name[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,33-34,38H,6-12,14,16-32H2,1-5H3,(H-,36,39,40,41)/b15-13-
InChIKeyZJFXJWJZDLGXGQ-SQFISAMPSA-N
XLogP8.22
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.94
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138211222
sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59539959
[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138223472
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]tetracosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138226008
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138136695
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138121674
[3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280183
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)tetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750202
[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53481362
[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764456
[3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164505201
[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)pentadec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761645

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138313509) is [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZJFXJWJZDLGXGQ-SQFISAMPSA-N. The full InChI is InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,33-34,38H,6-12,14,16-32H2,1-5H3,(H-,36,39,40,41)/b15-13-.
What are the key properties of [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 646.94 g/mol, XLogP of 8.22, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138313509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).