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

C37H33N2O3+ — CID 50941256

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

3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941256) has the molecular formula C37H33N2O3+ and a molecular weight of 553.68 g/mol. Its IUPAC name is 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
• PubChem CID: 50941256
• Molecular Formula: C37H33N2O3+
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.25
• IUPAC Name: 3-benzyl-1-[(4-methoxyphenyl)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)cc1
• InChI: InChI=1S/C37H32N2O3/c1-42-33-24-22-29(23-25-33)27-39-35(31-18-10-4-11-19-31)38(26-28-14-6-2-7-15-28)34(30-16-8-3-9-17-30)37(39,36(40)41)32-20-12-5-13-21-32/h2-25,34H,26-27H2,1H3/p+1
• InChIKey: OZUQTDZFZIFUJK-UHFFFAOYSA-O
• XLogP: 6.89
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid?

The IUPAC name of 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50941256) is 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid.

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

The canonical SMILES for 3-benzyl-1-[(4-methoxyphenyl)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)cc1.

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

The InChIKey is OZUQTDZFZIFUJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H32N2O3/c1-42-33-24-22-29(23-25-33)27-39-35(31-18-10-4-11-19-31)38(26-28-14-6-2-7-15-28)34(30-16-8-3-9-17-30)37(39,36(40)41)32-20-12-5-13-21-32/h2-25,34H,26-27H2,1H3/p+1.

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

3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 553.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50941256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).