4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C48H89NO7 — CID 134777311

About 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134777311) has the molecular formula C48H89NO7 and a molecular weight of 792.24 g/mol. Its IUPAC name is 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134777311
• Molecular Formula: C48H89NO7
• Molecular Weight: 792.24 g/mol
• Exact Mass: 791.66
• IUPAC Name: 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,19,21,44-45H,6-14,16,18,20,22-43H2,1-5H3/b17-15+,21-19+
• InChIKey: WVKYMYVCYASBSM-GESWKGEBSA-N
• XLogP: 11.53
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.24
LogP ≤ 5	11.53
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-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134777311) is 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is WVKYMYVCYASBSM-GESWKGEBSA-N. The full InChI is InChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,19,21,44-45H,6-14,16,18,20,22-43H2,1-5H3/b17-15+,21-19+.

What are the key properties of 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 792.24 g/mol, XLogP of 11.53, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-icosanoyloxy-2-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134777311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).