4-(piperidin-4-yl)quinolin-1-ium-1-olate

• ChemBase ID: 812023
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1cc2c(cc1)c(cc[n+]2[O-])C1CCNCC1
• Canonical SMILES: [O-][n+]1ccc(c2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C14H16N2O/c17-16-10-7-12(11-5-8-15-9-6-11)13-3-1-2-4-14(13)16/h1-4,7,10-11,15H,5-6,8-9H2
• InChIKey: HAPWZHVNHWMCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)quinolin-1-ium-1-olate
• IUPAC Traditional name: 4-(piperidin-4-yl)quinolin-1-ium-1-olate
• Synonyms: 4-PIPERIDIN-4-YL-QUINOLINE 1-OXIDE

Database IDs

• CAS Number: 885274-79-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.089429
• LogD (pH = 7.4): -1.419468
• Log P: 1.1369462
• Molar Refractivity: 68.9621 cm^3
• Polarizability: 27.372461 Å^3
• Polar Surface Area: 38.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%