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

• ChemBase ID: 83699
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].[n+]1(c(c2ccccc2cc1)N)N
• Canonical SMILES: N[n+]1ccc2c(c1N)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C9H9N3.C7H8O3S/c10-9-8-4-2-1-3-7(8)5-6-12(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: FVXQITVSRLUPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00160675
• PubChem SID: 162070816
• PubChem CID: 2780759

CALCULATED PROPERTIES

• Acid pKa: 17.226885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0763648
• LogD (pH = 7.4): -2.0763648
• Log P: -2.0763648
• Molar Refractivity: 51.4585 cm^3
• Polarizability: 19.504034 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true