[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H84NO7P — CID 53480705

IUPAC[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-
InChIKeyOIICTMOQBYZCDA-LLLYXHGFSA-N
MW746.11 g/mol
LogP11.99
Rot. Bonds40

About [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53480705) has the molecular formula C42H84NO7P and a molecular weight of 746.11 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID53480705
Molecular FormulaC42H84NO7P
Molecular Weight746.11 g/mol
Exact Mass745.60
IUPAC Name[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-
InChIKeyOIICTMOQBYZCDA-LLLYXHGFSA-N
XLogP11.99
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.11
LogP ≤ 511.99
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

[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740427
[(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
[(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 [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53480705) is [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OIICTMOQBYZCDA-LLLYXHGFSA-N. The full InChI is InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-.
What are the key properties of [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 746.11 g/mol, XLogP of 11.99, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53480705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).