1,5,5-trimethyl-3-(4-methylphenyl)sulfonyl-4h-imidazol-1-ium (CED0240543)

Record Information

Version

1.0

Creation Date

2026-08-28 02:01:34 UTC

Update Date

2026-08-28 02:01:34 UTC

SynCED ID

CED0240543

Secondary Accession Numbers

CHEM284721

Identification

Common Name

1,5,5-trimethyl-3-(4-methylphenyl)sulfonyl-4h-imidazol-1-ium

Class

Small Molecule

Description

1,5,5-trimethyl-3-(4-methylphenyl)sulfonyl-4h-imidazol-1-ium belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C13H19N2O2S+ and an average molecular weight of 267.37 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₉N₂O₂S+

Average Molecular Mass

Not Available

Monoisotopic Mass

267.117 g/mol

CAS Registry Number

140703-19-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC([N+](=C2)C)(C)C

InChI Identifier

InChI=1S/C13H19N2O2S/c1-11-5-7-12(8-6-11)18(16,17)15-9-13(2,3)14(4)10-15/h5-8,10H,9H2,1-4H3/q+1

InChI Key

PSMDXWOUDYBQGK-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1206.0 Log mg/kg [680:2100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.371 Statistical Significance 0.0317 Supporting Reference Compounds 372 E-value 246.782
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.371 Statistical Significance 0.0325 Supporting Reference Compounds 332 E-value 253.088
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.371 Statistical Significance 0.0535 Supporting Reference Compounds 472 E-value 416.805
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.371 Statistical Significance 0.0317 Supporting Reference Compounds 242 E-value 246.626
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.31 Statistical Significance 0.0772 Supporting Reference Compounds 407 E-value 600.996
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 11.2103
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.371 Statistical Significance 0.0474 Supporting Reference Compounds 165 E-value 368.772
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.296 Low confidence Statistical Significance 0.088 Supporting Reference Compounds 258 E-value 684.995
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.371 Statistical Significance 0.0336 Supporting Reference Compounds 151 E-value 261.573
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.371 Statistical Significance 0.0201 Supporting Reference Compounds 78 E-value 156.866
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.371 Statistical Significance 0.0357 Supporting Reference Compounds 157 E-value 277.688
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.371 Statistical Significance 0.0216 Supporting Reference Compounds 68 E-value 168.232
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0091 Supporting Reference Compounds 22 E-value 71.232
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0086 Supporting Reference Compounds 40 E-value 67.1839
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.009 Supporting Reference Compounds 35 E-value 70.3757
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0168 Supporting Reference Compounds 46 E-value 130.631
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0087 Supporting Reference Compounds 43 E-value 67.5731
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0184 Supporting Reference Compounds 60 E-value 142.931
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0086 Supporting Reference Compounds 41 E-value 67.1839
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.371 Statistical Significance 0.0087 Supporting Reference Compounds 41 E-value 67.5731
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.296 Low confidence Statistical Significance 0.0913 Supporting Reference Compounds 200 E-value 710.53
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.296 Low confidence Statistical Significance 0.1258 Supporting Reference Compounds 292 E-value 979.188
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.371 Statistical Significance 0.0092 Supporting Reference Compounds 44 E-value 71.5434
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.296 Low confidence Statistical Significance 0.0704 Supporting Reference Compounds 105 E-value 547.825
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.25 Low confidence Statistical Significance 0.0867 Supporting Reference Compounds 166 E-value 675.264