4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C57H109NO7 — CID 134743594

About 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134743594) has the molecular formula C57H109NO7 and a molecular weight of 920.50 g/mol. Its IUPAC name is 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134743594
• Molecular Formula: C57H109NO7
• Molecular Weight: 920.50 g/mol
• Exact Mass: 919.82
• IUPAC Name: 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H109NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,53-54H,6-26,28,30-52H2,1-5H3/b29-27+
• InChIKey: KFWHDWWMUXZRCN-ORIPQNMZSA-N
• XLogP: 15.26
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.50
LogP ≤ 5	15.26
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-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134743594) is 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is KFWHDWWMUXZRCN-ORIPQNMZSA-N. The full InChI is InChI=1S/C57H109NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,53-54H,6-26,28,30-52H2,1-5H3/b29-27+.

What are the key properties of 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 920.50 g/mol, XLogP of 15.26, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tetracosanoyloxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134743594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).