[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H94NO7P — CID 165304928

About [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165304928) has the molecular formula C56H94NO7P and a molecular weight of 924.34 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165304928
• Molecular Formula: C56H94NO7P
• Molecular Weight: 924.34 g/mol
• Exact Mass: 923.68
• IUPAC Name: [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-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\CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C56H94NO7P/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/h8-11,14-17,20-23,25-26,28-29,31-32,35,37,55H,6-7,12-13,18-19,24,27,30,33-34,36,38-54H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,37-35-
• InChIKey: USZPNRZANKMTNX-GTNPAUPRSA-N
• XLogP: 15.09
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.34
LogP ≤ 5	15.09
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165304928) is [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-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\CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is USZPNRZANKMTNX-GTNPAUPRSA-N. The full InChI is InChI=1S/C56H94NO7P/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/h8-11,14-17,20-23,25-26,28-29,31-32,35,37,55H,6-7,12-13,18-19,24,27,30,33-34,36,38-54H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,37-35-.

What are the key properties of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 924.34 g/mol, XLogP of 15.09, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165304928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).