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

C38H35N2O4+ — CID 50942165

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

3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50942165) has the molecular formula C38H35N2O4+ and a molecular weight of 583.71 g/mol. Its IUPAC name is 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
• PubChem CID: 50942165
• Molecular Formula: C38H35N2O4+
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.26
• IUPAC Name: 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
• 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/p+1
• InChIKey: OKYLRZQTUCOZPY-UHFFFAOYSA-O
• XLogP: 6.90
• TPSA: 62.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-carboxylic acid?

The IUPAC name of 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50942165) is 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid.

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

The canonical SMILES for 3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid 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-carboxylic acid?

The InChIKey is OKYLRZQTUCOZPY-UHFFFAOYSA-O. 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/p+1.

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

3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 583.71 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 50942165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).