[2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H108NO7P — CID 165256133

About [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165256133) has the molecular formula C58H108NO7P and a molecular weight of 962.48 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165256133
• Molecular Formula: C58H108NO7P
• Molecular Weight: 962.48 g/mol
• Exact Mass: 961.79
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C58H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-63-55-57(56-65-67(61,62)64-54-52-59(3,4)5)66-58(60)51-49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-27,57H,6-7,9,11-13,15,17-19,24-25,28-56H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-26-
• InChIKey: MNUXHIVNSIFISZ-QTCXWZKUSA-N
• XLogP: 16.99
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.48
LogP ≤ 5	16.99
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-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165256133) is [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MNUXHIVNSIFISZ-QTCXWZKUSA-N. The full InChI is InChI=1S/C58H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-63-55-57(56-65-67(61,62)64-54-52-59(3,4)5)66-58(60)51-49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-27,57H,6-7,9,11-13,15,17-19,24-25,28-56H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-26-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 962.48 g/mol, XLogP of 16.99, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165256133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).