[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C54H102NO7P — CID 165207744

About [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165207744) has the molecular formula C54H102NO7P and a molecular weight of 908.38 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165207744
• Molecular Formula: C54H102NO7P
• Molecular Weight: 908.38 g/mol
• Exact Mass: 907.74
• IUPAC Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44-42-40-38-36-34-32-25-23-21-19-17-15-13-11-9-7-2/h18,20-21,23-24,26,28-29,53H,6-17,19,22,25,27,30-52H2,1-5H3/b20-18-,23-21-,26-24-,29-28-
• InChIKey: FDXKRXPJZVAROF-PHZBGOTHSA-N
• XLogP: 15.65
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.38
LogP ≤ 5	15.65
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-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165207744) is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FDXKRXPJZVAROF-PHZBGOTHSA-N. The full InChI is InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44-42-40-38-36-34-32-25-23-21-19-17-15-13-11-9-7-2/h18,20-21,23-24,26,28-29,53H,6-17,19,22,25,27,30-52H2,1-5H3/b20-18-,23-21-,26-24-,29-28-.

What are the key properties of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 908.38 g/mol, XLogP of 15.65, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165207744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).