[2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H94NO7P — CID 165181639

About [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165181639) has the molecular formula C47H94NO7P and a molecular weight of 816.24 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165181639
• Molecular Formula: C47H94NO7P
• Molecular Weight: 816.24 g/mol
• Exact Mass: 815.68
• IUPAC Name: [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23,25,46H,6-22,24,26-45H2,1-5H3/b25-23-
• InChIKey: ADRJJFQIAUJMDF-BZZOAKBMSA-N
• XLogP: 13.59
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.24
LogP ≤ 5	13.59
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-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165181639) is [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is ADRJJFQIAUJMDF-BZZOAKBMSA-N. The full InChI is InChI=1S/C47H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23,25,46H,6-22,24,26-45H2,1-5H3/b25-23-.

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

[2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 816.24 g/mol, XLogP of 13.59, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165181639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).