2-amino-3-(methoxycarbonyl)isoquinolin-2-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 83715
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: [n+]1(cc2ccccc2cc1C(=O)OC)N.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].COC(=O)c1cc2ccccc2c[n+]1N
• InChI: InChI=1S/C11H10N2O2.C7H8O3S/c1-15-11(14)10-6-8-4-2-3-5-9(8)7-13(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,1H3,(H-,12,14);2-5H,1H3,(H,8,9,10)
• InChIKey: MDKJMBXEISDIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(methoxycarbonyl)isoquinolin-2-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-amino-3-(methoxycarbonyl)isoquinolin-2-ium tosylate
• Synonyms: 2-amino-3-(methoxycarbonyl)isoquinolinium 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00178837
• PubChem SID: 162070832
• PubChem CID: 2780798

CALCULATED PROPERTIES

• Acid pKa: 16.773481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7632518
• LogD (pH = 7.4): -0.7632518
• Log P: -0.7632518
• Molar Refractivity: 59.4076 cm^3
• Polarizability: 22.75444 Å^3
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true