2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C48H95NO7P+ — CID 134772265

About 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134772265) has the molecular formula C48H95NO7P+ and a molecular weight of 829.26 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134772265
• Molecular Formula: C48H95NO7P+
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.68
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)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/h17,19,40,43,47H,6-16,18,20-39,41-42,44-46H2,1-5H3/p+1/b19-17+,43-40+/t47-/m1/s1
• InChIKey: UZOOPWIGPTZAEY-WHQVEJJDSA-O
• XLogP: 14.74
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.26
LogP ≤ 5	14.74
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-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134772265) is 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UZOOPWIGPTZAEY-WHQVEJJDSA-O. 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/h17,19,40,43,47H,6-16,18,20-39,41-42,44-46H2,1-5H3/p+1/b19-17+,43-40+/t47-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 829.26 g/mol, XLogP of 14.74, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134772265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).