(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate

C36H32N2O2S — CID 50941890

About (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50941890) has the molecular formula C36H32N2O2S and a molecular weight of 556.73 g/mol. Its IUPAC name is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

• Compound Name: (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate
• PubChem CID: 50941890
• Molecular Formula: C36H32N2O2S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.22
• IUPAC Name: (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate
• SMILES: Cc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3cccs3)N(Cc3ccccc3)[C@]2(C(=O)[O-])c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H32N2O2S/c1-26-15-19-30(20-16-26)33-36(35(39)40,31-21-17-27(2)18-22-31)38(25-29-12-7-4-8-13-29)34(32-14-9-23-41-32)37(33)24-28-10-5-3-6-11-28/h3-23,33H,24-25H2,1-2H3/t33-,36-/m1/s1
• InChIKey: SANBYDWAALOICF-YYFXGUOYSA-N
• XLogP: 6.23
• TPSA: 46.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	6.23
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 (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate?

The IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate (CID 50941890) is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate.

What is the SMILES notation for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate?

The canonical SMILES for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate is Cc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3cccs3)N(Cc3ccccc3)[C@]2(C(=O)[O-])c2ccc(C)cc2)cc1.

What is the InChIKey of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate?

The InChIKey is SANBYDWAALOICF-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H32N2O2S/c1-26-15-19-30(20-16-26)33-36(35(39)40,31-21-17-27(2)18-22-31)38(25-29-12-7-4-8-13-29)34(32-14-9-23-41-32)37(33)24-28-10-5-3-6-11-28/h3-23,33H,24-25H2,1-2H3/t33-,36-/m1/s1.

What are the key properties of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate?

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 556.73 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 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-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50941890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).