Showing Compound Card for Dimethyltetrazine (CDB005675)

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Record Information
Version1.0
Created at2020-04-27 16:44:27 UTC
Updated at2021-01-04 18:49:08 UTC
CannabisDB IDCDB005675
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethyltetrazine
Description5,6-Dimethyltetrazine belongs to the class of organic compounds known as tetrazines. These are organic compounds containing a tetrazine ring, which is a six-membered aromatic heterocycle made up of four nitrogen atoms and two carbon atoms. 5,6-Dimethyltetrazine is also classified as an alkyltetrazine as it is a dimethylated derivative of tetrazine in which two methyl substituents are positioned at C-5 and C-6. 5,6-Dimethyltetrazine is one of several structural isomers of dimethyltetrazine wherein two methyl groups are substituted at different positions of the tetrazine ring. Dimethyltetrazines are found in cannabis smoke. 5,6-Dimethyltetrazine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC4H6N4
Average Molecular Weight110.12
Monoisotopic Molecular Weight110.0592
IUPAC Namedimethyl-1,2,3,4-tetrazine
Traditional Namedimethyl-1,2,3,4-tetrazine
CAS Registry NumberNot Available
SMILES
CC1=C(C)N=NN=N1
InChI Identifier
InChI=1S/C4H6N4/c1-3-4(2)6-8-7-5-3/h1-2H3
InChI KeyQKAQHZQRXSCMRY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrazines. These are organic compounds containing a tetrazine ring, which is a six-membered aromatic heterocycle made up of four nitrogen atoms and a two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrazines
Sub ClassNot Available
Direct ParentTetrazines
Alternative Parents
Substituents
  • Tetrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP-0.35ALOGPS
logP-1.3ChemAxon
logS-0.07ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.67 m³·mol⁻¹ChemAxon
Polarizability10.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 ID13651812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22112613
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available