2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C44H72NO8P — CID 24778998

About 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24778998) has the molecular formula C44H72NO8P and a molecular weight of 774.03 g/mol. Its IUPAC name is 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 24778998
• Molecular Formula: C44H72NO8P
• Molecular Weight: 774.03 g/mol
• Exact Mass: 773.50
• IUPAC Name: 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC
• InChI: InChI=1S/C44H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-23,42H,6-7,24-41H2,1-5H3/b10-8-,11-9-,14-12-,15-13-,18-16-,19-17-,22-20-,23-21-
• InChIKey: DDKZSATYMHCURC-BKNKFZIGSA-N
• XLogP: 10.38
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.03
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24778998) is 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC.

What is the InChIKey of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DDKZSATYMHCURC-BKNKFZIGSA-N. The full InChI is InChI=1S/C44H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-23,42H,6-7,24-41H2,1-5H3/b10-8-,11-9-,14-12-,15-13-,18-16-,19-17-,22-20-,23-21-.

What are the key properties of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 774.03 g/mol, XLogP of 10.38, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24778998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).