[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H82NO8P — CID 134756061

About [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134756061) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134756061
• Molecular Formula: C43H82NO8P
• Molecular Weight: 772.10 g/mol
• Exact Mass: 771.58
• IUPAC Name: [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30-
• InChIKey: OQJXXHSQJJIDBN-QIPJBBGZSA-N
• XLogP: 11.33
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.10
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134756061) is [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OQJXXHSQJJIDBN-QIPJBBGZSA-N. The full InChI is InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30-.

What are the key properties of [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 772.10 g/mol, XLogP of 11.33, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134756061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).