[2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C64H122NO7P — CID 165233344

About [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165233344) has the molecular formula C64H122NO7P and a molecular weight of 1048.65 g/mol. Its IUPAC name is [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165233344
• Molecular Formula: C64H122NO7P
• Molecular Weight: 1048.65 g/mol
• Exact Mass: 1047.90
• IUPAC Name: [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C64H122NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,24-27,31,33,63H,6-18,20,22-23,28-30,32,34-62H2,1-5H3/b21-19-,26-24-,27-25-,33-31-
• InChIKey: JBRDNFHKXGZMLY-RXJYNFRCSA-N
• XLogP: 19.55
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 59
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.65
LogP ≤ 5	19.55
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-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165233344) is [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JBRDNFHKXGZMLY-RXJYNFRCSA-N. The full InChI is InChI=1S/C64H122NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,24-27,31,33,63H,6-18,20,22-23,28-30,32,34-62H2,1-5H3/b21-19-,26-24-,27-25-,33-31-.

What are the key properties of [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1048.65 g/mol, XLogP of 19.55, 59 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165233344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).