2,3-Dimethylimidazolium Ion

Identification

Generic Name
2,3-Dimethylimidazolium Ion
DrugBank Accession Number
DB03789
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 97.1384
Monoisotopic: 97.076573298
Chemical Formula
C5H9N2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Adverseeffects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
N-substituted imidazoles
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / N-substituted imidazole / Organic cation / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GIWQSPITLQVMSG-UHFFFAOYSA-O
InChI
InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1
IUPAC Name
1,2-dimethyl-1H-imidazol-3-ium
SMILES
CN1C=C[NH+]=C1C

References

General References
Not Available
PubChem Compound
444800
PubChem Substance
46508725
ChemSpider
392621
PDBe Ligand
DMI
PDB Entries
1cci / 1cmp / 4rev

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.99 mg/mLALOGPS
logP-1.4ALOGPS
logP0.2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)7.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.16 m3·mol-1ChemAxon
Polarizability11.05 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8112
Blood Brain Barrier+0.98
Caco-2 permeable+0.6805
P-glycoprotein substrateNon-substrate0.7356
P-glycoprotein inhibitor INon-inhibitor0.9642
P-glycoprotein inhibitor IINon-inhibitor0.9483
Renal organic cation transporterNon-inhibitor0.7928
CYP450 2C9 substrateNon-substrate0.8303
CYP450 2D6 substrateNon-substrate0.8775
CYP450 3A4 substrateNon-substrate0.7283
CYP450 1A2 substrateNon-inhibitor0.7736
CYP450 2C9 inhibitorNon-inhibitor0.9519
CYP450 2D6 inhibitorNon-inhibitor0.7835
CYP450 2C19 inhibitorNon-inhibitor0.8463
CYP450 3A4 inhibitorNon-inhibitor0.9044
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.791
Ames testAMES toxic0.5216
CarcinogenicityNon-carcinogens0.9311
BiodegradationNot ready biodegradable0.5108
Rat acute toxicity2.5394 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9507
hERG inhibition (predictor II)Non-inhibitor0.8418
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52