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

C48H94NO7P — CID 52923848

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

[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52923848) has the molecular formula C48H94NO7P and a molecular weight of 828.25 g/mol. Its IUPAC name is [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 52923848
• Molecular Formula: C48H94NO7P
• Molecular Weight: 828.25 g/mol
• Exact Mass: 827.68
• IUPAC Name: [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/b17-15-,23-21-/t47-/m1/s1
• InChIKey: UCPNZZOESNZZQY-DTRJYZOJSA-N
• XLogP: 13.76
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.25
LogP ≤ 5	13.76
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 [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52923848) is [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is UCPNZZOESNZZQY-DTRJYZOJSA-N. The full InChI is InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/b17-15-,23-21-/t47-/m1/s1.

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

[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 828.25 g/mol, XLogP of 13.76, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52923848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).