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

C35H31N2O3S+ — CID 50942173

IUPAC1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyMYXUWPOTFZROIL-UHFFFAOYSA-O
MW559.71 g/mol
LogP7.20
Rot. Bonds9

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

1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50942173) has the molecular formula C35H31N2O3S+ and a molecular weight of 559.71 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50942173
Molecular FormulaC35H31N2O3S+
Molecular Weight559.71 g/mol
Exact Mass559.20
IUPAC Name1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyMYXUWPOTFZROIL-UHFFFAOYSA-O
XLogP7.20
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941792
1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 101128798
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26859964
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3902467
N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 9153890
ethyl 4-(furan-2-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 146364871
N-(2-hydroxyethyl)-N-[(4-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 46992810
2-(furan-2-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 3258101
(4R)-1-benzyl-4-(furan-2-yl)pyrrolidin-2-one
CID 102377410
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724

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-carboxylic acid?
The IUPAC name of 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50942173) is 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid 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-carboxylic acid?
The InChIKey is MYXUWPOTFZROIL-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 559.71 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 50942173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).