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

C38H34N2O2S2 — CID 75587050

IUPAC1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)C2(C(=O)[O-])c2ccc(SC)cc2)cc1
InChIInChI=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
InChIKeyLERHOUJIKNCEDJ-UHFFFAOYSA-N
MW614.84 g/mol
LogP6.99
Rot. Bonds10

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

1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 75587050) has the molecular formula C38H34N2O2S2 and a molecular weight of 614.84 g/mol. Its IUPAC name is 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID75587050
Molecular FormulaC38H34N2O2S2
Molecular Weight614.84 g/mol
Exact Mass614.21
IUPAC Name1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)C2(C(=O)[O-])c2ccc(SC)cc2)cc1
InChIInChI=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
InChIKeyLERHOUJIKNCEDJ-UHFFFAOYSA-N
XLogP6.99
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dibenzyl-4,5-bis(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-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
1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 101128793
1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 135002748
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
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941790
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941791
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941888

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 75587050) is 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is CSc1ccc(C2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)C2(C(=O)[O-])c2ccc(SC)cc2)cc1.
What is the InChIKey of 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is LERHOUJIKNCEDJ-UHFFFAOYSA-N. 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.
What are the key properties of 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 614.84 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 75587050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).