6-methoxy-1-(3-sulfonatopropyl)quinolin-1-ium

• ChemBase ID: 104043
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: COc1ccc2c(ccc[n+]2CCCS(=O)(=O)[O-])c1
• Canonical SMILES: COc1ccc2c(c1)ccc[n+]2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C13H15NO4S/c1-18-12-5-6-13-11(10-12)4-2-7-14(13)8-3-9-19(15,16)17/h2,4-7,10H,3,8-9H2,1H3
• InChIKey: ZVDGOJFPFMINBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-(3-sulfonatopropyl)quinolin-1-ium
• IUPAC Traditional name: 6-methoxy-1-(3-sulfonatopropyl)quinolin-1-ium
• Synonyms: 6-METHOXY-N-(3-SULFOPROPYL) QUINOLINIUM; 6-Methoxy-1-(3-sulfopropyl)quinolinium Inner Salt; SPQ; 6-Methoxy-N-(3-sulfopropyl)quinolinium

Database IDs

• CAS Number: 83907-40-8
• PubChem SID: 162105841
• PubChem CID: 123936

CALCULATED PROPERTIES

• Acid pKa: -1.3753217
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.4227357
• LogD (pH = 7.4): -4.4227366
• Log P: -3.246338
• Molar Refractivity: 71.2774 cm^3
• Polarizability: 29.724257 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White to Tan Solid
• Melting Point: >299°C dec.

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154240

(SPQ) Purity: ≥98% C13H15NO4S MW 281.34

Toronto Research Chemicals - M268500

SPQ offers a simple and yet powerful method to examine and measure membrane chloride transport mechanisms.

REFERENCES

• Tanford, C., et al.: J. Phys. Chem., 76, 3020 (1972,) Verkman, A., et al.: Anal. Biochem., 178, 355 (1989)
• Danino, D., et al.: Science, 269, 1420 (1989)
• Rodriguez, A., et al.: Langmuir, 19, 7206 (1989)