4-hydroxy-2-nonylquinolin-1-ium-1-olate

• ChemBase ID: 6065
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
• Canonical SMILES: CCCCCCCCCc1cc(O)c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3
• InChIKey: LMBFBUICIQJLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-nonylquinolin-1-ium-1-olate
• IUPAC Traditional name: 4-hydroxy-2-nonylquinolin-1-ium-1-olate
• Synonyms: 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE

Database IDs

• PubChem SID: 160969490; 99444924
• PubChem CID: 130804

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.879816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0781736
• LogD (pH = 7.4): 4.9585195
• Log P: 5.0799675
• Molar Refractivity: 87.7169 cm^3
• Polarizability: 34.54202 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.41
• LOG S: -5.18
• Solubility (Water): 1.89e-03 g/l

DETAILS

DrugBank - DB08453

Drug information: experimental