1,2-diaminoquinolin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 83700
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: [n+]1(c(ccc2ccccc12)N)N.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: N[n+]1c(N)ccc2c1cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C9H9N3.C7H8O3S/c10-9-6-5-7-3-1-2-4-8(7)12(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,10H,11H2;2-5H,1H3,(H,8,9,10)
• InChIKey: UNZWHSCKTOIIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diaminoquinolin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,2-diaminoquinolin-1-ium tosylate
• Synonyms: 1,2-diaminoquinolinium 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00176835
• PubChem SID: 162070817
• PubChem CID: 2780761

CALCULATED PROPERTIES

• Acid pKa: 17.219536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0469637
• LogD (pH = 7.4): -2.0469637
• Log P: -2.0469637
• Molar Refractivity: 51.336 cm^3
• Polarizability: 19.505497 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true