4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C57H105NO7 — CID 134720833

About 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134720833) has the molecular formula C57H105NO7 and a molecular weight of 916.47 g/mol. Its IUPAC name is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134720833
• Molecular Formula: C57H105NO7
• Molecular Weight: 916.47 g/mol
• Exact Mass: 915.79
• IUPAC Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H105NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h19,21,23,25,31,33,53-54H,6-18,20,22,24,26-30,32,34-52H2,1-5H3/b21-19+,25-23+,33-31+
• InChIKey: BGDNCVFRSHQBPB-OBBQCQIOSA-N
• XLogP: 14.81
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.47
LogP ≤ 5	14.81
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134720833) is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is BGDNCVFRSHQBPB-OBBQCQIOSA-N. The full InChI is InChI=1S/C57H105NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h19,21,23,25,31,33,53-54H,6-18,20,22,24,26-30,32,34-52H2,1-5H3/b21-19+,25-23+,33-31+.

What are the key properties of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 916.47 g/mol, XLogP of 14.81, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134720833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).