2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H99NO8P+ — CID 134761062

About 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134761062) has the molecular formula C50H99NO8P+ and a molecular weight of 873.31 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134761062
• Molecular Formula: C50H99NO8P+
• Molecular Weight: 873.31 g/mol
• Exact Mass: 872.71
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h13,15,48H,6-12,14,16-47H2,1-5H3/p+1/b15-13+/t48-/m1/s1
• InChIKey: QJHVPPSXIYFPJS-OARTYHIJSA-O
• XLogP: 14.92
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.31
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	1
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-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134761062) is 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QJHVPPSXIYFPJS-OARTYHIJSA-O. The full InChI is InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h13,15,48H,6-12,14,16-47H2,1-5H3/p+1/b15-13+/t48-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 873.31 g/mol, XLogP of 14.92, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134761062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).