2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H87NO7P+ — CID 165218903

About 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165218903) has the molecular formula C45H87NO7P+ and a molecular weight of 785.16 g/mol. Its IUPAC name is 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165218903
• Molecular Formula: C45H87NO7P+
• Molecular Weight: 785.16 g/mol
• Exact Mass: 784.62
• IUPAC Name: 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,27,44H,6-8,10,12-14,16,18-20,22-26,28-43H2,1-5H3/p+1/b11-9-,17-15-,27-21-
• InChIKey: GWEFWPJYLSIBOT-IWSJFASCSA-O
• XLogP: 13.00
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.16
LogP ≤ 5	13.00
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-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165218903) is 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GWEFWPJYLSIBOT-IWSJFASCSA-O. The full InChI is InChI=1S/C45H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,27,44H,6-8,10,12-14,16,18-20,22-26,28-43H2,1-5H3/p+1/b11-9-,17-15-,27-21-.

What are the key properties of 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 785.16 g/mol, XLogP of 13.00, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-henicosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165218903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).