[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H86NO7P — CID 165325411

About [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165325411) has the molecular formula C45H86NO7P and a molecular weight of 784.16 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165325411
• Molecular Formula: C45H86NO7P
• Molecular Weight: 784.16 g/mol
• Exact Mass: 783.61
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h13,15,19-22,44H,6-12,14,16-18,23-43H2,1-5H3/b15-13-,21-19-,22-20-
• InChIKey: XWYTWJBNLXWEGR-YVFFZHSKSA-N
• XLogP: 12.36
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.16
LogP ≤ 5	12.36
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 [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165325411) is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XWYTWJBNLXWEGR-YVFFZHSKSA-N. The full InChI is InChI=1S/C45H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h13,15,19-22,44H,6-12,14,16-18,23-43H2,1-5H3/b15-13-,21-19-,22-20-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 784.16 g/mol, XLogP of 12.36, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165325411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).