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

• ChemBase ID: 182747
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: [N+]1(=C(C(N=C1c1cnccc1)(C)C)c1ccccc1)[O-]
• Canonical SMILES: [O-][N+]1=C(c2ccccc2)C(N=C1c1cccnc1)(C)C
• InChI: InChI=1S/C16H15N3O/c1-16(2)14(12-7-4-3-5-8-12)19(20)15(18-16)13-9-6-10-17-11-13/h3-11H,1-2H3
• InChIKey: QPMLDJCRLJKVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238657
• PubChem CID: 928089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.112645
• LogD (pH = 7.4): 2.1133997
• Log P: 2.1134093
• Molar Refractivity: 79.6564 cm^3
• Polarizability: 29.48187 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds