[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C23H48NO4P — CID 14856193

IUPAC[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12+
InChIKeySLVOKEOPLJCHCQ-OUKQBFOZSA-N
MW433.61 g/mol
LogP6.23
Rot. Bonds21

About [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 14856193) has the molecular formula C23H48NO4P and a molecular weight of 433.61 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID14856193
Molecular FormulaC23H48NO4P
Molecular Weight433.61 g/mol
Exact Mass433.33
IUPAC Name[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12+
InChIKeySLVOKEOPLJCHCQ-OUKQBFOZSA-N
XLogP6.23
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 14856193) is [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SLVOKEOPLJCHCQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12+.
What are the key properties of [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 433.61 g/mol, XLogP of 6.23, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 14856193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).