1-(carboxymethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase ID: 122480
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: [n+]1(c(c(n(c1)CC(=O)O)C)C)[O-]
• Canonical SMILES: [O-][n+]1cn(c(c1C)C)CC(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-5-6(2)9(12)4-8(5)3-7(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: QUHKASGGNUOSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxymethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-(carboxymethyl)-4,5-dimethylimidazol-1-ium-1-olate
• Synonyms: 1-(carboxymethyl)-4,5-dimethyl-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162216833
• PubChem CID: 14539056

CALCULATED PROPERTIES

• Acid pKa: 3.5345001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.833758
• LogD (pH = 7.4): -3.239466
• Log P: 0.12561485
• Molar Refractivity: 42.7078 cm^3
• Polarizability: 15.470856 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true