2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium (CED0303697)

Record Information
Version1.0
Creation Date2026-08-31 20:19:38 UTC
Update Date2026-08-31 20:19:38 UTC
Accession NumberCHEM349306
Identification
Common Name2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium
ClassSmall Molecule
Description
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium is a compound with the formula C34H46N2+2. It has an average molecular weight of 482.70 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC34H46N2+2
Average Molecular MassNot Available
Monoisotopic Mass482.366 g/mol
CAS Registry Number687601-03-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C2C=[N+](C=CC2=C1)CCCCCCCCCCCCCCCC[N+]3=CC4=CC=CC=C4C=C3
InChI IdentifierInChI=1S/C34H46N2/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36/h13-16,19-24,27-30H,1-12,17-18,25-26H2/q+2
InChI KeyBKNJRWQHBQLPAQ-UHFFFAOYSA-N
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
2554.0Log mg/kg[1400:4500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)10.1982
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)34.9543
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-6P43143Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7Q05941Rattus norvegicusPredicted (SEA)6.85073
Click to view 3D structureCholine O-acetyltransferaseP32738Rattus norvegicusPredicted (SEA)1.08989
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)2766.22
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)3903.36
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)2218.16
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)3252.0
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)3134.21
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)2771.98
Click to view 3D structureSecernin-3Q0VDG4HumansPredicted (SEA)18.8395
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)2867.58
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)2857.14
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)3189.25
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)4021.38
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)2444.08
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)3113.97
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)45.1525
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)6108.21
Signal transducer and activator of transcription 3 structureClick to view 3D structureSignal transducer and activator of transcription 3P40763HumansPredicted (SEA)1599.02
Click to view 3D structureMuscarinic acetylcholine receptor M2P06199Sus scrofaPredicted (SEA)16.9711
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)4331.3
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)1418.18
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)2945.81
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available