[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H92NO8P — CID 134728016

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134728016) has the molecular formula C49H92NO8P and a molecular weight of 854.25 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134728016
• Molecular Formula: C49H92NO8P
• Molecular Weight: 854.25 g/mol
• Exact Mass: 853.66
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h25-26,29,32,36,38,47H,6-24,27-28,30-31,33-35,37,39-46H2,1-5H3/b26-25+,32-29+,38-36+
• InChIKey: DTWCHYKWVOBIJP-FGSONTIVSA-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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134728016) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DTWCHYKWVOBIJP-FGSONTIVSA-N. The full InChI is InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h25-26,29,32,36,38,47H,6-24,27-28,30-31,33-35,37,39-46H2,1-5H3/b26-25+,32-29+,38-36+.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).