[2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H62NO7P — CID 165245895

About [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165245895) has the molecular formula C36H62NO7P and a molecular weight of 651.87 g/mol. Its IUPAC name is [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165245895
• Molecular Formula: C36H62NO7P
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.43
• IUPAC Name: [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
• InChI: InChI=1S/C36H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-41-33-36(44-35(2)38)34-43-45(39,40)42-32-30-37(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,36H,6,9,12,15,18,21,24-34H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
• InChIKey: KZFUFIWZBHMKGN-XTJKPUCJSA-N
• XLogP: 8.18
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	8.18
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-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165245895) is [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.

What is the InChIKey of [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KZFUFIWZBHMKGN-XTJKPUCJSA-N. The full InChI is InChI=1S/C36H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-41-33-36(44-35(2)38)34-43-45(39,40)42-32-30-37(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,36H,6,9,12,15,18,21,24-34H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.

What are the key properties of [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 651.87 g/mol, XLogP of 8.18, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165245895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).