2-methyl-1-(3-sulfonatopropyl)quinolin-1-ium

• ChemBase ID: 294299
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: O=S(=O)(CCC[n+]1c2ccccc2ccc1C)[O-]
• Canonical SMILES: Cc1ccc2c([n+]1CCCS(=O)(=O)[O-])cccc2
• InChI: InChI=1S/C13H15NO3S/c1-11-7-8-12-5-2-3-6-13(12)14(11)9-4-10-18(15,16)17/h2-3,5-8H,4,9-10H2,1H3
• InChIKey: XOQBXKBUTMRNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(3-sulfonatopropyl)quinolin-1-ium
• IUPAC Traditional name: 2-methyl-1-(3-sulfonatopropyl)quinolin-1-ium
• Synonyms: 3-(2-Methylquinolin-1-ium-1-yl)propane-1-sulfonate

Database IDs

• CAS Number: 51583-69-8
• PubChem SID: 180679830
• PubChem CID: 103914

CALCULATED PROPERTIES

• Acid pKa: -1.0301603
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.5995426
• LogD (pH = 7.4): -4.5995445
• Log P: -3.4231458
• Molar Refractivity: 69.6552 cm^3
• Polarizability: 28.96458 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%