Showing Compound Card for 1,2,4,5-Tetramethylimidazole (CDB005431)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:19:53 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005431
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2,4,5-Tetramethylimidazole
Description1,2,4,5-Tetramethylimidazole, a tetra-methylated derivative of imidazole, belongs to the class of organic compounds known as 1,2,4,5-tetrasubstituted imidazoles, where the imidazole ring is substituted at the 1,2,4, and 5 positions. 1,2,4,5-Tetramethylimidazole is a strong basic compound. Imidazole is a white or colourless solid that is soluble in water. 1,2,4,5-Tetramethylimidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H12N2
Average Molecular Weight124.19
Monoisotopic Molecular Weight124.1
IUPAC Nametetramethyl-1H-imidazole
Traditional Nametetramethylimidazole
CAS Registry Number1739-83-9
SMILES
CN1C(C)=NC(C)=C1C
InChI Identifier
InChI=1S/C7H12N2/c1-5-6(2)9(4)7(3)8-5/h1-4H3
InChI KeyWLUJHMKCLOIRSK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.92ALOGPS
logP0.53ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)7.64ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.09 m³·mol⁻¹ChemAxon
Polarizability14.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID67035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74444
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available