1,2-dimethyl-1H-imidazol-3-ium

• ChemBase ID: 3436
• Molecular Formular: C5H9N2+
• Molecular Mass: 97.13836
• Monoisotopic Mass: 97.0765733
• SMILES: Cn1cc[nH+]c1C
• Canonical SMILES: Cn1cc[nH+]c1C
• InChI: InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1
• InChIKey: GIWQSPITLQVMSG-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-imidazol-3-ium
• IUPAC Traditional name: 2,3-dimethylimidazolium ion
• Synonyms: 2,3-Dimethylimidazolium Ion

Database IDs

• PubChem SID: 46508725; 160966875
• PubChem CID: 444800

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.8147935
• LogD (pH = 7.4): -0.05449615
• Log P: 0.20151658
• Molar Refractivity: 39.1624 cm^3
• Polarizability: 10.906074 Å^3
• Polar Surface Area: 19.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.41
• LOG S: -1.82
• Solubility (Water): 1.99e+00 g/l

DETAILS

DrugBank - DB03789

Drug information: experimental