2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H99NO7P+ — CID 53480784

About 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 53480784) has the molecular formula C50H99NO7P+ and a molecular weight of 857.32 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 53480784
• Molecular Formula: C50H99NO7P+
• Molecular Weight: 857.32 g/mol
• Exact Mass: 856.72
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/p+1/b19-17-,45-42-/t49-/m1/s1
• InChIKey: FKJFQKGICJZAJQ-XWKRXFSPSA-O
• XLogP: 15.52
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.32
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 53480784) is 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FKJFQKGICJZAJQ-XWKRXFSPSA-O. The full InChI is InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/p+1/b19-17-,45-42-/t49-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 857.32 g/mol, XLogP of 15.52, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 53480784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).