[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H104NO7P — CID 165239380

About [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165239380) has the molecular formula C56H104NO7P and a molecular weight of 934.42 g/mol. Its IUPAC name is [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165239380
• Molecular Formula: C56H104NO7P
• Molecular Weight: 934.42 g/mol
• Exact Mass: 933.76
• IUPAC Name: [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C56H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-25,55H,6-8,10,12-14,16,19,22,26-54H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,25-24-
• InChIKey: JZHWQIZWSPALIC-YVDGHLIESA-N
• XLogP: 16.21
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.42
LogP ≤ 5	16.21
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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165239380) is [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JZHWQIZWSPALIC-YVDGHLIESA-N. The full InChI is InChI=1S/C56H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-25,55H,6-8,10,12-14,16,19,22,26-54H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,25-24-.

What are the key properties of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 934.42 g/mol, XLogP of 16.21, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165239380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).