[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H90NO7P — CID 165217751

About [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165217751) has the molecular formula C47H90NO7P and a molecular weight of 812.21 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165217751
• Molecular Formula: C47H90NO7P
• Molecular Weight: 812.21 g/mol
• Exact Mass: 811.65
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h13,15,19-22,46H,6-12,14,16-18,23-45H2,1-5H3/b15-13-,21-19-,22-20-
• InChIKey: GRTXQEBINKEYPH-YVFFZHSKSA-N
• XLogP: 13.14
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.21
LogP ≤ 5	13.14
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-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165217751) is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCCOCC(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-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GRTXQEBINKEYPH-YVFFZHSKSA-N. The full InChI is InChI=1S/C47H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h13,15,19-22,46H,6-12,14,16-18,23-45H2,1-5H3/b15-13-,21-19-,22-20-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 812.21 g/mol, XLogP of 13.14, 43 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-[(9Z,12Z)-heptadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165217751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).