1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

C38H34N2O2S — CID 135002748

IUPAC1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2(C(=O)[O-])C(c3ccc(C)cc3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C38H34N2O2S/c1-28-18-20-31(21-19-28)35-38(37(41)42,33-22-24-34(43-2)25-23-33)40(27-30-14-8-4-9-15-30)36(32-16-10-5-11-17-32)39(35)26-29-12-6-3-7-13-29/h3-25,35H,26-27H2,1-2H3
InChIKeyHLHPSBRDEADUPW-UHFFFAOYSA-N
MW582.77 g/mol
LogP6.58
Rot. Bonds9

About 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 135002748) has the molecular formula C38H34N2O2S and a molecular weight of 582.77 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID135002748
Molecular FormulaC38H34N2O2S
Molecular Weight582.77 g/mol
Exact Mass582.23
IUPAC Name1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2(C(=O)[O-])C(c3ccc(C)cc3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C38H34N2O2S/c1-28-18-20-31(21-19-28)35-38(37(41)42,33-22-24-34(43-2)25-23-33)40(27-30-14-8-4-9-15-30)36(32-16-10-5-11-17-32)39(35)26-29-12-6-3-7-13-29/h3-25,35H,26-27H2,1-2H3
InChIKeyHLHPSBRDEADUPW-UHFFFAOYSA-N
XLogP6.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591609
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761865
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 11398744
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
CID 50941988
3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942273
1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 75587050
1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 101128793
1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 101128795
ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 172640776
1H-Imidazole-4-carboxylic acid, 4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2,4-diphenyl-1-(phenylmethyl)-, ethyl ester, (4R,5R)-rel-
CID 177842944
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 11398745

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 135002748) is 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is CSc1ccc(C2(C(=O)[O-])C(c3ccc(C)cc3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is HLHPSBRDEADUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O2S/c1-28-18-20-31(21-19-28)35-38(37(41)42,33-22-24-34(43-2)25-23-33)40(27-30-14-8-4-9-15-30)36(32-16-10-5-11-17-32)39(35)26-29-12-6-3-7-13-29/h3-25,35H,26-27H2,1-2H3.
What are the key properties of 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 582.77 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 135002748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).