2-chloro-6-methyl-3-(2-methylphenyl)quinolin-1-ium hydrogen sulfate

• ChemBase ID: 84157
• Molecular Formular: C17H16ClNO4S
• Molecular Mass: 365.83124
• Monoisotopic Mass: 365.04885668
• SMILES: [nH+]1c(c(cc2cc(ccc12)C)c1ccccc1C)Cl.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.Cc1ccc2c(c1)cc(c([nH+]2)Cl)c1ccccc1C
• InChI: InChI=1S/C17H14ClN.H2O4S/c1-11-7-8-16-13(9-11)10-15(17(18)19-16)14-6-4-3-5-12(14)2;1-5(2,3)4/h3-10H,1-2H3;(H2,1,2,3,4)
• InChIKey: GABYTYIMMJPHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-3-(2-methylphenyl)quinolin-1-ium hydrogen sulfate
• IUPAC Traditional name: 2-chloro-6-methyl-3-(2-methylphenyl)quinolin-1-ium hydrogensulfate
• Synonyms: 2-chloro-6-methyl-3-(2-methylphenyl)quinolinium hydrogen sulphate

Database IDs

• MDL Number: MFCD08445523
• PubChem SID: 162071273
• PubChem CID: 2781552

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.629187
• LogD (pH = 7.4): 5.6291904
• Log P: 5.6291904
• Molar Refractivity: 81.512 cm^3
• Polarizability: 33.843037 Å^3
• Polar Surface Area: 14.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false