[2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C53H102NO7P — CID 138226581

About [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138226581) has the molecular formula C53H102NO7P and a molecular weight of 896.37 g/mol. Its IUPAC name is [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138226581
• Molecular Formula: C53H102NO7P
• Molecular Weight: 896.37 g/mol
• Exact Mass: 895.74
• IUPAC Name: [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58-48-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,52H,6-8,10,12-14,16,18-20,22,24-51H2,1-5H3/b11-9-,17-15-,23-21-
• InChIKey: OFZCOQLFINSHFM-XDZFUVEGSA-N
• XLogP: 15.48
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.37
LogP ≤ 5	15.48
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-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138226581) is [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OFZCOQLFINSHFM-XDZFUVEGSA-N. The full InChI is InChI=1S/C53H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58-48-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,52H,6-8,10,12-14,16,18-20,22,24-51H2,1-5H3/b11-9-,17-15-,23-21-.

What are the key properties of [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 896.37 g/mol, XLogP of 15.48, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptacosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138226581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).