[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H90NO7P — CID 53480689

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53480689) has the molecular formula C46H90NO7P and a molecular weight of 800.20 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53480689
• Molecular Formula: C46H90NO7P
• Molecular Weight: 800.20 g/mol
• Exact Mass: 799.65
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/b22-20-,41-38-
• InChIKey: CJDGKVVSPZVIEB-NYALRLSRSA-N
• XLogP: 13.33
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.20
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53480689) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is CJDGKVVSPZVIEB-NYALRLSRSA-N. The full InChI is InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/b22-20-,41-38-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 800.20 g/mol, XLogP of 13.33, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53480689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).