[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H72NO7P — CID 134740427

IUPAC[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChIInChI=1S/C36H72NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-13-11-9-7-2/h28,31,35H,6-27,29-30,32-34H2,1-5H3/b31-28+/t35-/m0/s1
InChIKeyJCRPBKSTKOIVDU-DIMZEJKASA-N
MW661.95 g/mol
LogP9.65
Rot. Bonds34

About [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134740427) has the molecular formula C36H72NO7P and a molecular weight of 661.95 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134740427
Molecular FormulaC36H72NO7P
Molecular Weight661.95 g/mol
Exact Mass661.50
IUPAC Name[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChIInChI=1S/C36H72NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-13-11-9-7-2/h28,31,35H,6-27,29-30,32-34H2,1-5H3/b31-28+/t35-/m0/s1
InChIKeyJCRPBKSTKOIVDU-DIMZEJKASA-N
XLogP9.65
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.95
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(Z)-octadec-1-enoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923926
[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134762572
[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750267
[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480705
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923902
[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480755
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480829
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749317
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480689
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923904
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732785
[(2R)-3-[(E)-octadec-1-enoxy]-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740538

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134740427) is [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JCRPBKSTKOIVDU-DIMZEJKASA-N. The full InChI is InChI=1S/C36H72NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-13-11-9-7-2/h28,31,35H,6-27,29-30,32-34H2,1-5H3/b31-28+/t35-/m0/s1.
What are the key properties of [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 661.95 g/mol, XLogP of 9.65, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134740427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).