4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

C50H93NO7 — CID 134780493

About 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134780493) has the molecular formula C50H93NO7 and a molecular weight of 820.29 g/mol. Its IUPAC name is 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134780493
• Molecular Formula: C50H93NO7
• Molecular Weight: 820.29 g/mol
• Exact Mass: 819.70
• IUPAC Name: 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/b22-20+,23-21+
• InChIKey: YAEBZCQZNKGITO-DQPVQCHKSA-N
• XLogP: 12.31
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.29
LogP ≤ 5	12.31
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (CID 134780493) is 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is YAEBZCQZNKGITO-DQPVQCHKSA-N. The full InChI is InChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/b22-20+,23-21+.

What are the key properties of 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 820.29 g/mol, XLogP of 12.31, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134780493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).