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

C37H32N2O3 — CID 50941255

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

3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50941255) has the molecular formula C37H32N2O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
• PubChem CID: 50941255
• Molecular Formula: C37H32N2O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
• 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
• InChIKey: OZUQTDZFZIFUJK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 55.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
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-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate?

The IUPAC name of 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate (CID 50941255) is 3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate.

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

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

The InChIKey is OZUQTDZFZIFUJK-UHFFFAOYSA-N. 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.

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

3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 50941255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).