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52562-29-5 molecular structure
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3-[(3-hexadecanamidopropyl)dimethylazaniumyl]propane-1-sulfonate

ChemBase ID: 155993
Molecular Formular: C24H50N2O4S
Molecular Mass: 462.7298
Monoisotopic Mass: 462.34912909
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C
InChI:
InChI=1S/C24H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)25-20-17-21-26(2,3)22-18-23-31(28,29)30/h4-23H2,1-3H3,(H-,25,27,28,29,30)
InChIKey:
CLCSYZQBLQDRQU-UHFFFAOYSA-N

Cite this record

CBID:155993 http://www.chembase.cn/molecule-155993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-hexadecanamidopropyl)dimethylazaniumyl]propane-1-sulfonate
IUPAC Traditional name
3-[(3-hexadecanamidopropyl)dimethylammonio]propane-1-sulfonate
Synonyms
3-[N,N-Dimethyl-N-(3-palmitamidopropyl)ammonio]propane-1-sulfonate
Amidosulfobetain-16
3-[N,N-Dimethyl(3-palmitoylaminopropyl)ammonio]-propanesulfonate
CAS Number
52562-29-5
MDL Number
MFCD03791122
Beilstein Number
4016637
PubChem SID
162250131
24890006
PubChem CID
5067680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
94508 external link Add to cart Please log in.
Data Source Data ID
PubChem 5067680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.8665755  H Acceptors
H Donor LogD (pH = 5.5) 2.6934338 
LogD (pH = 7.4) 2.6934354  Log P 2.3012924 
Molar Refractivity 141.0306 cm3 Polarizability 52.106743 Å3
Polar Surface Area 86.3 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL, faintly turbid, faintly yellow (hot) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Description
zwitterionic expand Show data source
Impurities
≤5.0% water expand Show data source
Empirical Formula (Hill Notation)
C24H50N2O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 94508 external link
Application
Zwitterionic amidosufobetaine detergent which increases the solubilization of proteins, resulting in improved detection of proteins by 2D-electrophoresis.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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