(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

C38H35N2O2S2+ — CID 50941889

About (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941889) has the molecular formula C38H35N2O2S2+ and a molecular weight of 615.84 g/mol. Its IUPAC name is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
• PubChem CID: 50941889
• Molecular Formula: C38H35N2O2S2+
• Molecular Weight: 615.84 g/mol
• Exact Mass: 615.21
• IUPAC Name: (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
• SMILES: CSc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)[C@]2(C(=O)O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C38H34N2O2S2/c1-43-33-22-18-30(19-23-33)35-38(37(41)42,32-20-24-34(44-2)25-21-32)40(27-29-14-8-4-9-15-29)36(31-16-10-5-11-17-31)39(35)26-28-12-6-3-7-13-28/h3-25,35H,26-27H2,1-2H3/p+1/t35-,38-/m1/s1
• InChIKey: LERHOUJIKNCEDJ-FOYYQAIFSA-O
• XLogP: 8.33
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
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 (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?

The IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50941889) is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

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

The canonical SMILES for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is CSc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)[C@]2(C(=O)O)c2ccc(SC)cc2)cc1.

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

The InChIKey is LERHOUJIKNCEDJ-FOYYQAIFSA-O. The full InChI is InChI=1S/C38H34N2O2S2/c1-43-33-22-18-30(19-23-33)35-38(37(41)42,32-20-24-34(44-2)25-21-32)40(27-29-14-8-4-9-15-29)36(31-16-10-5-11-17-31)39(35)26-28-12-6-3-7-13-28/h3-25,35H,26-27H2,1-2H3/p+1/t35-,38-/m1/s1.

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

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 615.84 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50941889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).