1-(3-Methylbutyl)-4-[[1-(3-methylbutyl)-4(1H)-quinolylidene]methyl]quinolinium iodide (CED0190606)

Record Information
Version1.0
Creation Date2026-04-04 19:17:52 UTC
Update Date2026-04-04 19:17:52 UTC
Accession NumberCHEM079089
Identification
Common Name1-(3-Methylbutyl)-4-[[1-(3-methylbutyl)-4(1H)-quinolylidene]methyl]quinolinium iodide
ClassSmall Molecule
Description
1-(3-Methylbutyl)-4-[[1-(3-methylbutyl)-4(1H)-quinolylidene]methyl]quinolinium iodide belongs to the hydroquinolines, a subclass of quinolines and derivatives within the organic compounds. With an average molecular weight of 538.52 g/mol, 1-(3-Methylbutyl)-4-[[1-(3-methylbutyl)-4(1H)-quinolylidene]methyl]quinolinium iodide is a heavy molecule. This organoheterocyclic compound possesses the chemical formula C29H35N2. The substance has been identified in or released from three recorded sources. These include electrical and electronic equipment, specifically amplifiers and antennas, as well as building and construction materials, specifically ladders.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H35N2
Average Molecular Mass538.517 g/mol
Monoisotopic Mass411.280 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[I-].CC(C)CCN1C=CC(=CC2=CC=[N+](CCC(C)C)C3=CC=CC=C23)C2=CC=CC=C12
InChI IdentifierInChI=1/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1
InChI KeyQGKMIGUHVLGJBR-UHFFFAOYSA-M
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
1088.0Log mg/kg[610:1900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
498LaddersBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCholine kinaseQ8IM71Plasmodium falciparum (isolate 3D7)Predicted (SEA)12.1445
Click to view 3D structureSolute carrier family 22 member 1Q63089Rattus norvegicusPredicted (SEA)22.9655
Solute carrier family 22 member 3 structureClick to view 3D structureSolute carrier family 22 member 3O75751HumansPredicted (SEA)52.0811
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)2499.82
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)25.1453
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)4674.61
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)4682.32
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)5968.86
Click to view 3D structureCholine O-acetyltransferaseP32738Rattus norvegicusPredicted (SEA)27.2472
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)6583.79
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)5893.58
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)6819.36
Click to view 3D structureCholecystokininP01355Rattus norvegicusPredicted (SEA)74.5796
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)7258.66
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)4048.32
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)5472.26
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)7305.53
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)6815.7
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)5594.79
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)5145.21
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)7271.51
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)3166.59
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)6957.77
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)6647.62
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)7370.14
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available