1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid

C39H37N2O3+ — CID 24786905

About 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid

1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 24786905) has the molecular formula C39H37N2O3+ and a molecular weight of 581.74 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
• PubChem CID: 24786905
• Molecular Formula: C39H37N2O3+
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.28
• IUPAC Name: 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
• SMILES: COc1ccc(C2=[N+](Cc3ccccc3)C(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C39H36N2O3/c1-28-14-18-32(19-15-28)36-39(38(42)43,34-22-16-29(2)17-23-34)41(27-31-12-8-5-9-13-31)37(33-20-24-35(44-3)25-21-33)40(36)26-30-10-6-4-7-11-30/h4-25,36H,26-27H2,1-3H3/p+1
• InChIKey: CEWBFLMJKNXVTP-UHFFFAOYSA-O
• XLogP: 7.51
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	7.51
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 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?

The IUPAC name of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid (CID 24786905) is 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid.

What is the SMILES notation for 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?

The canonical SMILES for 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid is COc1ccc(C2=[N+](Cc3ccccc3)C(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)N2Cc2ccccc2)cc1.

What is the InChIKey of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?

The InChIKey is CEWBFLMJKNXVTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H36N2O3/c1-28-14-18-32(19-15-28)36-39(38(42)43,34-22-16-29(2)17-23-34)41(27-31-12-8-5-9-13-31)37(33-20-24-35(44-3)25-21-33)40(36)26-30-10-6-4-7-11-30/h4-25,36H,26-27H2,1-3H3/p+1.

What are the key properties of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid?

1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 581.74 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 24786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).