[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H92NO8P — CID 164503930

About [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164503930) has the molecular formula C49H92NO8P and a molecular weight of 854.25 g/mol. Its IUPAC name is [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164503930
• Molecular Formula: C49H92NO8P
• Molecular Weight: 854.25 g/mol
• Exact Mass: 853.66
• IUPAC Name: [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-17-15-13-11-9-7-2/h11,13,18-19,21-22,47H,6-10,12,14-17,20,23-46H2,1-5H3/b13-11-,19-18-,22-21-
• InChIKey: ZNBVTQHKKTTYKE-QBSIALABSA-N
• XLogP: 13.45
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.25
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164503930) is [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZNBVTQHKKTTYKE-QBSIALABSA-N. The full InChI is InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-17-15-13-11-9-7-2/h11,13,18-19,21-22,47H,6-10,12,14-17,20,23-46H2,1-5H3/b13-11-,19-18-,22-21-.

What are the key properties of [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 854.25 g/mol, XLogP of 13.45, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164503930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).