[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H84NO7P — CID 138118781

About [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138118781) has the molecular formula C43H84NO7P and a molecular weight of 758.12 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138118781
• Molecular Formula: C43H84NO7P
• Molecular Weight: 758.12 g/mol
• Exact Mass: 757.60
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C43H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h19-22,42H,6-18,23-41H2,1-5H3/b21-19-,22-20-
• InChIKey: AJJZHKMUBRMLBW-WRBBJXAJSA-N
• XLogP: 11.81
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.12
LogP ≤ 5	11.81
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)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138118781) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

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

The InChIKey is AJJZHKMUBRMLBW-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h19-22,42H,6-18,23-41H2,1-5H3/b21-19-,22-20-.

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

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 758.12 g/mol, XLogP of 11.81, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138118781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).