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

• ChemBase ID: 122472
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: [n+]1(cn(c(c1C)C)C(C(=O)O)CC(C)C)[O-]
• Canonical SMILES: CC(CC(n1c[n+](c(c1C)C)[O-])C(=O)O)C
• InChI: InChI=1S/C11H18N2O3/c1-7(2)5-10(11(14)15)12-6-13(16)9(4)8(12)3/h6-7,10H,5H2,1-4H3,(H,14,15)
• InChIKey: BBAGWYXCCVYCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216825
• PubChem CID: 14539090

CALCULATED PROPERTIES

• Acid pKa: 3.926655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3681474
• LogD (pH = 7.4): -1.2513037
• Log P: 1.9484893
• Molar Refractivity: 60.8753 cm^3
• Polarizability: 22.75629 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true