2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H91NO7P+ — CID 53478914

About 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 53478914) has the molecular formula C46H91NO7P+ and a molecular weight of 801.21 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 53478914
• Molecular Formula: C46H91NO7P+
• Molecular Weight: 801.21 g/mol
• Exact Mass: 800.65
• IUPAC Name: 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/p+1/b22-20-,41-38-
• InChIKey: BJZAIVYSIZULEA-NYALRLSRSA-O
• XLogP: 13.96
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.21
LogP ≤ 5	13.96
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-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 53478914) is 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BJZAIVYSIZULEA-NYALRLSRSA-O. The full InChI is InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/p+1/b22-20-,41-38-.

What are the key properties of 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 801.21 g/mol, XLogP of 13.96, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 53478914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).