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

C35H30N2O3S — CID 50942172

IUPAC1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2(C(=O)[O-])C(c3ccco3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C35H30N2O3S/c1-41-30-21-19-29(20-22-30)35(34(38)39)32(31-18-11-23-40-31)36(24-26-12-5-2-6-13-26)33(28-16-9-4-10-17-28)37(35)25-27-14-7-3-8-15-27/h2-23,32H,24-25H2,1H3
InChIKeyMYXUWPOTFZROIL-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.86
Rot. Bonds9

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

1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942172) has the molecular formula C35H30N2O3S and a molecular weight of 558.70 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID50942172
Molecular FormulaC35H30N2O3S
Molecular Weight558.70 g/mol
Exact Mass558.20
IUPAC Name1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2(C(=O)[O-])C(c3ccco3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C35H30N2O3S/c1-41-30-21-19-29(20-22-30)35(34(38)39)32(31-18-11-23-40-31)36(24-26-12-5-2-6-13-26)33(28-16-9-4-10-17-28)37(35)25-27-14-7-3-8-15-27/h2-23,32H,24-25H2,1H3
InChIKeyMYXUWPOTFZROIL-UHFFFAOYSA-N
XLogP5.86
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.86
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-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591607
ethyl (4R,5R)-3-(furan-2-ylmethyl)-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591643
1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942075
1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942173

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 50942172) is 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is CSc1ccc(C2(C(=O)[O-])C(c3ccco3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is MYXUWPOTFZROIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O3S/c1-41-30-21-19-29(20-22-30)35(34(38)39)32(31-18-11-23-40-31)36(24-26-12-5-2-6-13-26)33(28-16-9-4-10-17-28)37(35)25-27-14-7-3-8-15-27/h2-23,32H,24-25H2,1H3.
What are the key properties of 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 558.70 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).