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

C39H36N2O4S — CID 50942075

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

1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942075) has the molecular formula C39H36N2O4S and a molecular weight of 628.79 g/mol. Its IUPAC name is 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
• PubChem CID: 50942075
• Molecular Formula: C39H36N2O4S
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.24
• IUPAC Name: 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
• SMILES: COc1ccc(C[N+]2=C(c3ccccc3)N(Cc3ccccc3)C(C(=O)[O-])(c3ccc(SC)cc3)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H36N2O4S/c1-44-33-20-14-29(15-21-33)26-40-36(30-16-22-34(45-2)23-17-30)39(38(42)43,32-18-24-35(46-3)25-19-32)41(27-28-10-6-4-7-11-28)37(40)31-12-8-5-9-13-31/h4-25,36H,26-27H2,1-3H3
• InChIKey: RWOQMWHUWBNRHQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 64.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?

The IUPAC name of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 50942075) is 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

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

The canonical SMILES for 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is COc1ccc(C[N+]2=C(c3ccccc3)N(Cc3ccccc3)C(C(=O)[O-])(c3ccc(SC)cc3)C2c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?

The InChIKey is RWOQMWHUWBNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O4S/c1-44-33-20-14-29(15-21-33)26-40-36(30-16-22-34(45-2)23-17-30)39(38(42)43,32-18-24-35(46-3)25-19-32)41(27-28-10-6-4-7-11-28)37(40)31-12-8-5-9-13-31/h4-25,36H,26-27H2,1-3H3.

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

1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 628.79 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).