[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H108NO7P — CID 165260139

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165260139) has the molecular formula C55H108NO7P and a molecular weight of 926.44 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165260139
• Molecular Formula: C55H108NO7P
• Molecular Weight: 926.44 g/mol
• Exact Mass: 925.79
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C55H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-45-47-50-60-52-54(53-62-64(58,59)61-51-49-56(3,4)5)63-55(57)48-46-44-42-40-38-36-34-32-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,54H,6-16,18,20-22,24,26-53H2,1-5H3/b19-17-,25-23-
• InChIKey: NDXZXQRYGLJAOK-BRBBRKRXSA-N
• XLogP: 16.49
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.44
LogP ≤ 5	16.49
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165260139) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NDXZXQRYGLJAOK-BRBBRKRXSA-N. The full InChI is InChI=1S/C55H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-45-47-50-60-52-54(53-62-64(58,59)61-51-49-56(3,4)5)63-55(57)48-46-44-42-40-38-36-34-32-25-23-21-19-17-15-13-11-9-7-2/h17,19,23,25,54H,6-16,18,20-22,24,26-53H2,1-5H3/b19-17-,25-23-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 926.44 g/mol, XLogP of 16.49, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165260139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).