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

C49H96NO7P — CID 165268279

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

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165268279) has the molecular formula C49H96NO7P and a molecular weight of 842.28 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165268279
• Molecular Formula: C49H96NO7P
• Molecular Weight: 842.28 g/mol
• Exact Mass: 841.69
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C49H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,48H,6-15,17,19-21,23,25-47H2,1-5H3/b18-16-,24-22-
• InChIKey: OKHVSPQDYNWTON-MYSACRKYSA-N
• XLogP: 14.15
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.28
LogP ≤ 5	14.15
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-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165268279) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is OKHVSPQDYNWTON-MYSACRKYSA-N. The full InChI is InChI=1S/C49H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,48H,6-15,17,19-21,23,25-47H2,1-5H3/b18-16-,24-22-.

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

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 842.28 g/mol, XLogP of 14.15, 46 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-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165268279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).