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

C55H101NO7 — CID 134767213

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

4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134767213) has the molecular formula C55H101NO7 and a molecular weight of 888.41 g/mol. Its IUPAC name is 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134767213
• Molecular Formula: C55H101NO7
• Molecular Weight: 888.41 g/mol
• Exact Mass: 887.76
• IUPAC Name: 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-31-33-35-37-39-41-43-45-53(57)62-50-51(49-61-48-47-52(55(59)60)56(3,4)5)63-54(58)46-44-42-40-38-36-34-32-29-25-23-21-19-17-15-13-11-9-7-2/h19,21,23,25,29,32,51-52H,6-18,20,22,24,26-28,30-31,33-50H2,1-5H3/b21-19+,25-23+,32-29+
• InChIKey: SMWVIRANRIWBSA-ZWXPDHMVSA-N
• XLogP: 14.03
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.41
LogP ≤ 5	14.03
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-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134767213) is 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

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

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

The InChIKey is SMWVIRANRIWBSA-ZWXPDHMVSA-N. The full InChI is InChI=1S/C55H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-31-33-35-37-39-41-43-45-53(57)62-50-51(49-61-48-47-52(55(59)60)56(3,4)5)63-54(58)46-44-42-40-38-36-34-32-29-25-23-21-19-17-15-13-11-9-7-2/h19,21,23,25,29,32,51-52H,6-18,20,22,24,26-28,30-31,33-50H2,1-5H3/b21-19+,25-23+,32-29+.

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

4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 888.41 g/mol, XLogP of 14.03, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-tetracosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134767213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).