2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C48H92NO8P — CID 24779069

About 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779069) has the molecular formula C48H92NO8P and a molecular weight of 842.24 g/mol. Its IUPAC name is 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 24779069
• Molecular Formula: C48H92NO8P
• Molecular Weight: 842.24 g/mol
• Exact Mass: 841.66
• IUPAC Name: 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,46H,6-23,28-45H2,1-5H3/b26-24-,27-25-
• InChIKey: BCEBUGJWWZQUNZ-DSOYXUETSA-N
• XLogP: 13.28
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.24
LogP ≤ 5	13.28
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': '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 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24779069) is 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BCEBUGJWWZQUNZ-DSOYXUETSA-N. The full InChI is InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24-27,46H,6-23,28-45H2,1-5H3/b26-24-,27-25-.

What are the key properties of 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 842.24 g/mol, XLogP of 13.28, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).