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83907-40-8 molecular structure
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6-methoxy-1-(3-sulfonatopropyl)quinolin-1-ium

ChemBase ID: 104043
Molecular Formular: C13H15NO4S
Molecular Mass: 281.3275
Monoisotopic Mass: 281.07217897
SMILES and InChIs

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

Cite this record

CBID:104043 http://www.chembase.cn/molecule-104043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
83907-40-8
PubChem SID
162105841
PubChem CID
123936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3753217  H Acceptors
H Donor LogD (pH = 5.5) -4.4227357 
LogD (pH = 7.4) -4.4227366  Log P -3.246338 
Molar Refractivity 71.2774 cm3 Polarizability 29.724257 Å3
Polar Surface Area 70.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
>299°C dec. expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02154240 external link
(SPQ) Purity: ≥98% C13H15NO4S MW 281.34
Toronto Research Chemicals - M268500 external link
SPQ offers a simple and yet powerful method to examine and measure membrane chloride transport mechanisms.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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