2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C46H88NO8P — CID 24779019

IUPAC2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,44H,6-19,24-43H2,1-5H3/b22-20-,23-21-
InChIKeyOOOFICOBUPUOFE-YEUCEMRASA-N
MW814.18 g/mol
LogP12.50
Rot. Bonds42

About 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779019) has the molecular formula C46H88NO8P and a molecular weight of 814.18 g/mol. Its IUPAC name is 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779019
Molecular FormulaC46H88NO8P
Molecular Weight814.18 g/mol
Exact Mass813.62
IUPAC Name2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,44H,6-19,24-43H2,1-5H3/b22-20-,23-21-
InChIKeyOOOFICOBUPUOFE-YEUCEMRASA-N
XLogP12.50
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.18
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527
[(2R)-3-[(E)-icos-13-enoyl]oxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747834
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740945
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723
[(2R)-2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922571
(3-octadec-9-enoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 133024351
[(2R)-3-decanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726247

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24779019) is 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OOOFICOBUPUOFE-YEUCEMRASA-N. The full InChI is InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,44H,6-19,24-43H2,1-5H3/b22-20-,23-21-.
What are the key properties of 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 814.18 g/mol, XLogP of 12.50, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-nonadec-10-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).