[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H94NO7P — CID 165281920

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165281920) has the molecular formula C48H94NO7P and a molecular weight of 828.25 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165281920
• Molecular Formula: C48H94NO7P
• Molecular Weight: 828.25 g/mol
• Exact Mass: 827.68
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h22-24,26,47H,6-21,25,27-46H2,1-5H3/b24-22-,26-23-
• InChIKey: QMMPINGTWBSSJP-XDMMEMGWSA-N
• XLogP: 13.76
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.25
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165281920) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QMMPINGTWBSSJP-XDMMEMGWSA-N. The full InChI is InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h22-24,26,47H,6-21,25,27-46H2,1-5H3/b24-22-,26-23-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 828.25 g/mol, XLogP of 13.76, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165281920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).