2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H53NO7P+ — CID 138161912

About 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138161912) has the molecular formula C28H53NO7P+ and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138161912
• Molecular Formula: C28H53NO7P+
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.36
• IUPAC Name: 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
• InChI: InChI=1S/C28H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h7-8,10-11,13-14,28H,6,9,12,15-26H2,1-5H3/p+1/b8-7-,11-10-,14-13-
• InChIKey: GNDAZDKHGNQVAA-JPFHKJGASA-O
• XLogP: 6.36
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138161912) is 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O.

What is the InChIKey of 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GNDAZDKHGNQVAA-JPFHKJGASA-O. The full InChI is InChI=1S/C28H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h7-8,10-11,13-14,28H,6,9,12,15-26H2,1-5H3/p+1/b8-7-,11-10-,14-13-.

What are the key properties of 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 546.71 g/mol, XLogP of 6.36, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138161912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).