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

C39H35BrN2O4 — CID 50942079

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

1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942079) has the molecular formula C39H35BrN2O4 and a molecular weight of 675.62 g/mol. Its IUPAC name is 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
• PubChem CID: 50942079
• Molecular Formula: C39H35BrN2O4
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.18
• IUPAC Name: 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
• SMILES: COc1ccc(C[N+]2=C(c3ccc(OC)cc3)N(Cc3ccccc3)C(C(=O)[O-])(c3ccc(C)cc3)C2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C39H35BrN2O4/c1-27-12-18-32(19-13-27)39(38(43)44)36(31-10-7-11-33(40)24-31)41(25-29-14-20-34(45-2)21-15-29)37(30-16-22-35(46-3)23-17-30)42(39)26-28-8-5-4-6-9-28/h4-24,36H,25-26H2,1-3H3
• InChIKey: SDHIFZRTOFYXKD-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	6.64
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 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?

The IUPAC name of 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (CID 50942079) is 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

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

The canonical SMILES for 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is COc1ccc(C[N+]2=C(c3ccc(OC)cc3)N(Cc3ccccc3)C(C(=O)[O-])(c3ccc(C)cc3)C2c2cccc(Br)c2)cc1.

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

The InChIKey is SDHIFZRTOFYXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrN2O4/c1-27-12-18-32(19-13-27)39(38(43)44)36(31-10-7-11-33(40)24-31)41(25-29-14-20-34(45-2)21-15-29)37(30-16-22-35(46-3)23-17-30)42(39)26-28-8-5-4-6-9-28/h4-24,36H,25-26H2,1-3H3.

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

1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 675.62 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(3-bromophenyl)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).