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2281-11-0 molecular structure
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3-(hexadecyldimethylazaniumyl)propane-1-sulfonate

ChemBase ID: 133350
Molecular Formular: C21H45NO3S
Molecular Mass: 391.6519
Monoisotopic Mass: 391.31201531
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical SMILES:
CCCCCCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
InChI:
InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3
InChIKey:
TUBRCQBRKJXJEA-UHFFFAOYSA-N

Cite this record

CBID:133350 http://www.chembase.cn/molecule-133350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hexadecyldimethylazaniumyl)propane-1-sulfonate
IUPAC Traditional name
3-(hexadecyldimethylammonio)propane-1-sulfonate
Synonyms
3-(N,N-Dimethylhexadecylammonio)propanesulfonate
3-(Hexadecyldimethylammonio)propanesulfonate
SB3-16
3-(N,N-Dimethylpalmitylammonio)propanesulfonate
3-(Hexadecyldimethylammonio)propane-1-sulfonate
Zwittergent® 3-16
3-(Palmityldimethylammonio)propanesulfonate
N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
Palmityl sulfobetaine
3-(棕榈基二甲基胺)丙基磺酸
十六烷基磺基甜菜碱
3-(N,N-二甲基十六基氨)丙烷磺酸盐
3-磺丙基十六烷基二甲甜菜碱
3-磺丙基十六烷基二甲基铵
CAS Number
2281-11-0
EC Number
218-918-7
MDL Number
MFCD00036911
Beilstein Number
4149854
PubChem SID
162227627
24895773
PubChem CID
92176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.80026555  H Acceptors
H Donor LogD (pH = 5.5) 3.7904072 
LogD (pH = 7.4) 3.7904074  Log P 1.7668062 
Molar Refractivity 123.4173 cm3 Polarizability 45.370186 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Critical Micelle Concentration
0.01-0.06 mM(20-25°C) expand Show data source
Conductivity
≤10 μmho per cm at 24 °C (0.05 M aqueous solution) expand Show data source
Aggregation Number of Micelle
155 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% (TLC) expand Show data source
95+% expand Show data source
97% expand Show data source
Description
zwitterionic expand Show data source
Mol. Weight
micellar avg mol wt 60,700 expand Show data source
Linear Formula
CH3(CH2)15N+(CH3)2CH2CH2CH2SO3- expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H6883 external link
Application
Zwitterionic detergent used for extraction of proteins for analysis by chromatography, mass spectroscopy, and electrophoretic methods.
Sigma Aldrich - 388807 external link
Legal Information
Zwittergent is a registered trademark of EMD BioScience, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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