[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H73N2O6P — CID 138211222

IUPAC[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h13,15,34-35,39H,6-12,14,16-33H2,1-5H3,(H-,37,40,41,42)/b15-13-
InChIKeyMKGPXZYUHZVYLG-SQFISAMPSA-N
MW660.96 g/mol
LogP8.61
Rot. Bonds33

About [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138211222) has the molecular formula C36H73N2O6P and a molecular weight of 660.96 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138211222
Molecular FormulaC36H73N2O6P
Molecular Weight660.96 g/mol
Exact Mass660.52
IUPAC Name[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h13,15,34-35,39H,6-12,14,16-33H2,1-5H3,(H-,37,40,41,42)/b15-13-
InChIKeyMKGPXZYUHZVYLG-SQFISAMPSA-N
XLogP8.61
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.96
LogP ≤ 58.61
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)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138313509
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)-nonacos-14-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138125124
[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726742
[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138134457
[3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285237
[(E,2S,3R)-2-(docosanoylamino)-3-hydroxydocos-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732747
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218151
[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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138211222) is [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MKGPXZYUHZVYLG-SQFISAMPSA-N. The full InChI is InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h13,15,34-35,39H,6-12,14,16-33H2,1-5H3,(H-,37,40,41,42)/b15-13-.
What are the key properties of [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 660.96 g/mol, XLogP of 8.61, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138211222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).