[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C23H50N2O5P+ — CID 25245908

IUPAC[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
InChIKeyJLVSPVFPBBFMBE-HXSWCURESA-O
MW465.64 g/mol
LogP3.42
Rot. Bonds21

About [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 25245908) has the molecular formula C23H50N2O5P+ and a molecular weight of 465.64 g/mol. Its IUPAC name is [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID25245908
Molecular FormulaC23H50N2O5P+
Molecular Weight465.64 g/mol
Exact Mass465.35
IUPAC Name[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
InChIKeyJLVSPVFPBBFMBE-HXSWCURESA-O
XLogP3.42
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 25245908) is [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JLVSPVFPBBFMBE-HXSWCURESA-O. The full InChI is InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1.
What are the key properties of [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 465.64 g/mol, XLogP of 3.42, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 25245908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).