4-hydroxy-5,5-dimethyl-4-phenyl-2-(pyridin-3-yl)-4,5-dihydro-1H-imidazol-3-ium-3-olate

• ChemBase ID: 183273
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: [N+]1(=C(NC(C1(c1ccccc1)O)(C)C)c1cnccc1)[O-]
• Canonical SMILES: [O-][N+]1=C(NC(C1(O)c1ccccc1)(C)C)c1cccnc1
• InChI: InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3
• InChIKey: RKGJTVCSPDBIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5,5-dimethyl-4-phenyl-2-(pyridin-3-yl)-4,5-dihydro-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 5-hydroxy-4,4-dimethyl-5-phenyl-2-(pyridin-3-yl)-3H-imidazol-1-ium-1-olate

Database IDs

• PubChem SID: 164239183
• PubChem CID: 2842304

CALCULATED PROPERTIES

• Acid pKa: 10.485416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9792904
• LogD (pH = 7.4): 1.980376
• Log P: 1.9807506
• Molar Refractivity: 81.1252 cm^3
• Polarizability: 30.520554 Å^3
• Polar Surface Area: 73.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds