2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H77NO7P+ — CID 138301254

About 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138301254) has the molecular formula C44H77NO7P+ and a molecular weight of 763.07 g/mol. Its IUPAC name is 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138301254
• Molecular Formula: C44H77NO7P+
• Molecular Weight: 763.07 g/mol
• Exact Mass: 762.54
• IUPAC Name: 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C44H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-25,27,43H,6-7,12-13,18-19,22,26,28-42H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,21-20-,24-23-,27-25-
• InChIKey: XWWCBFPGMBAOIP-OIZGXDSXSA-O
• XLogP: 11.71
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.07
LogP ≤ 5	11.71
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138301254) is 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XWWCBFPGMBAOIP-OIZGXDSXSA-O. The full InChI is InChI=1S/C44H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-25,27,43H,6-7,12-13,18-19,22,26,28-42H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,21-20-,24-23-,27-25-.

What are the key properties of 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 763.07 g/mol, XLogP of 11.71, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).