[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H76NO7P — CID 138238971

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138238971) has the molecular formula C44H76NO7P and a molecular weight of 762.07 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138238971
• Molecular Formula: C44H76NO7P
• Molecular Weight: 762.07 g/mol
• Exact Mass: 761.54
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• 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/h8,10-11,13-14,16-17,19-21,23-24,28,30,43H,6-7,9,12,15,18,22,25-27,29,31-42H2,1-5H3/b10-8-,13-11-,16-14-,19-17-,21-20-,24-23-,30-28-
• InChIKey: PSFFBJATXCHCRH-BUYQRXEUSA-N
• XLogP: 11.08
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.07
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138238971) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PSFFBJATXCHCRH-BUYQRXEUSA-N. 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/h8,10-11,13-14,16-17,19-21,23-24,28,30,43H,6-7,9,12,15,18,22,25-27,29,31-42H2,1-5H3/b10-8-,13-11-,16-14-,19-17-,21-20-,24-23-,30-28-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 762.07 g/mol, XLogP of 11.08, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138238971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).