3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate

C38H34N2O4 — CID 50942164

About 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate

3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942164) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
• PubChem CID: 50942164
• Molecular Formula: C38H34N2O4
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.25
• IUPAC Name: 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
• SMILES: COc1ccc(CN2C(c3ccccc3)=[N+](Cc3ccccc3)C(c3ccccc3)C2(C(=O)[O-])c2ccccc2)cc1OC
• InChI: InChI=1S/C38H34N2O4/c1-43-33-24-23-29(25-34(33)44-2)27-40-36(31-19-11-5-12-20-31)39(26-28-15-7-3-8-16-28)35(30-17-9-4-10-18-30)38(40,37(41)42)32-21-13-6-14-22-32/h3-25,35H,26-27H2,1-2H3
• InChIKey: OKYLRZQTUCOZPY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?

The IUPAC name of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate (CID 50942164) is 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate.

What is the SMILES notation for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?

The canonical SMILES for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate is COc1ccc(CN2C(c3ccccc3)=[N+](Cc3ccccc3)C(c3ccccc3)C2(C(=O)[O-])c2ccccc2)cc1OC.

What is the InChIKey of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?

The InChIKey is OKYLRZQTUCOZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O4/c1-43-33-24-23-29(25-34(33)44-2)27-40-36(31-19-11-5-12-20-31)39(26-28-15-7-3-8-16-28)35(30-17-9-4-10-18-30)38(40,37(41)42)32-21-13-6-14-22-32/h3-25,35H,26-27H2,1-2H3.

What are the key properties of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?

3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).