2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium

C23H49NO4P+ — CID 14856194

IUPAC2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium
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/p+1/b13-12+
InChIKeySLVOKEOPLJCHCQ-OUKQBFOZSA-O
MW434.62 g/mol
LogP6.86
Rot. Bonds21

About 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 14856194) has the molecular formula C23H49NO4P+ and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID14856194
Molecular FormulaC23H49NO4P+
Molecular Weight434.62 g/mol
Exact Mass434.34
IUPAC Name2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium
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/p+1/b13-12+
InChIKeySLVOKEOPLJCHCQ-OUKQBFOZSA-O
XLogP6.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 14856194) is 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SLVOKEOPLJCHCQ-OUKQBFOZSA-O. 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/p+1/b13-12+.
What are the key properties of 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 434.62 g/mol, XLogP of 6.86, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 14856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).