2-heptyl-4-hydroxyquinolin-1-ium-1-olate

• ChemBase ID: 5548
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: c1(O)cc([n+]([O-])c2ccccc12)CCCCCCC
• Canonical SMILES: CCCCCCCc1cc(O)c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3
• InChIKey: NZPACTGCRWDXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptyl-4-hydroxyquinolin-1-ium-1-olate
• IUPAC Traditional name: hoqno
• Synonyms: 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE

Database IDs

• PubChem SID: 160968976; 99444389
• PubChem CID: 1561

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.879816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1890364
• LogD (pH = 7.4): 4.069382
• Log P: 4.1908298
• Molar Refractivity: 78.5149 cm^3
• Polarizability: 30.849697 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.56
• LOG S: -4.41
• Solubility (Water): 1.00e-02 g/l

DETAILS

DrugBank - DB07918

Drug information: experimental