2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H95NO7P+ — CID 53479164

About 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 53479164) has the molecular formula C48H95NO7P+ and a molecular weight of 829.26 g/mol. Its IUPAC name is 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 53479164
• Molecular Formula: C48H95NO7P+
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.68
• IUPAC Name: 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C\OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h21,23,40,43,47H,6-20,22,24-39,41-42,44-46H2,1-5H3/p+1/b23-21-,43-40-
• InChIKey: BVFRKPUIHULJTC-YMTIIJDJSA-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-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 53479164) is 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCC/C=C\OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BVFRKPUIHULJTC-YMTIIJDJSA-O. The full InChI is InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h21,23,40,43,47H,6-20,22,24-39,41-42,44-46H2,1-5H3/p+1/b23-21-,43-40-.

What are the key properties of 2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]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-[[3-docosanoyloxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 53479164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).