4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C59H113NO7 — CID 134741517

About 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134741517) has the molecular formula C59H113NO7 and a molecular weight of 948.55 g/mol. Its IUPAC name is 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134741517
• Molecular Formula: C59H113NO7
• Molecular Weight: 948.55 g/mol
• Exact Mass: 947.85
• IUPAC Name: 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H113NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(62)67-55(53-65-52-51-56(59(63)64)60(3,4)5)54-66-57(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29,31,55-56H,6-28,30,32-54H2,1-5H3/b31-29+
• InChIKey: JMRQZXXIDSBBNF-OWWNRXNESA-N
• XLogP: 16.04
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.55
LogP ≤ 5	16.04
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-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134741517) is 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

The canonical SMILES for 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JMRQZXXIDSBBNF-OWWNRXNESA-N. The full InChI is InChI=1S/C59H113NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(62)67-55(53-65-52-51-56(59(63)64)60(3,4)5)54-66-57(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29,31,55-56H,6-28,30,32-54H2,1-5H3/b31-29+.

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

4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 948.55 g/mol, XLogP of 16.04, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-pentacosanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134741517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).