4,8-dimethyl-12-(4-methylanilino)-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one (CED0299341)

Record Information
Version1.0
Creation Date2026-08-31 13:21:23 UTC
Update Date2026-08-31 13:21:23 UTC
Accession NumberCHEM344907
Identification
Common Name4,8-dimethyl-12-(4-methylanilino)-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
ClassSmall Molecule
Description
4,8-dimethyl-12-(4-methylanilino)-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one is a chemical compound with the formula C29H23N2O+. It has an average molecular weight of 415.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H23N2O+
Average Molecular MassNot Available
Monoisotopic Mass415.181 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CC=C(C=C1)NC2=C3C4=C(C5=CC=CC=C5C3=O)C6=C(C=CC(=C6)C)[N+](=C4C=C2)C
InChI IdentifierInChI=1S/C29H22N2O/c1-17-8-11-19(12-9-17)30-23-13-15-25-28-26(22-16-18(2)10-14-24(22)31(25)3)20-6-4-5-7-21(20)29(32)27(23)28/h4-16H,1-3H3/p+1
InChI KeyUHZZZEDFZQOFOA-UHFFFAOYSA-O
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2357.0Log mg/kg[1300:4200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)7.78492
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)9.41976
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)11.4438
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)9.49761
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)30.0498
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)10.0426
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)41.6493
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)16.8933
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)59.399
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)72.5555
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)10.0426
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)57.3749
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)444.208
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)43.5177
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)15.9591
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)239.698
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)1867.99
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)340.902
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)340.98
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)12.923
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)2.25763
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)139.739
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)105.096
Click to view 3D structureHexokinase HKDC1Q2TB90HumansPredicted (SEA)63.4471
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)180.844
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available