[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H110NO8P — CID 138194478

About [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138194478) has the molecular formula C58H110NO8P and a molecular weight of 980.49 g/mol. Its IUPAC name is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138194478
• Molecular Formula: C58H110NO8P
• Molecular Weight: 980.49 g/mol
• Exact Mass: 979.80
• IUPAC Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C58H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59(3,4)5)54-64-57(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,56H,6-17,19,21-23,28-55H2,1-5H3/b20-18-,26-24-,27-25-
• InChIKey: KKEKTIDOSFMZAW-QXEUJBJXSA-N
• XLogP: 16.96
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.49
LogP ≤ 5	16.96
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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138194478) is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KKEKTIDOSFMZAW-QXEUJBJXSA-N. The full InChI is InChI=1S/C58H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59(3,4)5)54-64-57(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,56H,6-17,19,21-23,28-55H2,1-5H3/b20-18-,26-24-,27-25-.

What are the key properties of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 980.49 g/mol, XLogP of 16.96, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138194478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).