[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO7P — CID 165308145

About [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165308145) has the molecular formula C48H84NO7P and a molecular weight of 818.17 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165308145
• Molecular Formula: C48H84NO7P
• Molecular Weight: 818.17 g/mol
• Exact Mass: 817.60
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h9,11,15,17-18,20,22-23,25-26,29,31,35,37,47H,6-8,10,12-14,16,19,21,24,27-28,30,32-34,36,38-46H2,1-5H3/b11-9-,17-15-,20-18-,23-22-,26-25-,31-29-,37-35-
• InChIKey: VFRNDWPTZOFBJA-ACLFZEPASA-N
• XLogP: 12.64
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.17
LogP ≤ 5	12.64
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165308145) is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VFRNDWPTZOFBJA-ACLFZEPASA-N. The full InChI is InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h9,11,15,17-18,20,22-23,25-26,29,31,35,37,47H,6-8,10,12-14,16,19,21,24,27-28,30,32-34,36,38-46H2,1-5H3/b11-9-,17-15-,20-18-,23-22-,26-25-,31-29-,37-35-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 818.17 g/mol, XLogP of 12.64, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165308145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).