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68214-07-3 molecular structure
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hexadecyltrimethylazanium hydrogen sulfate

ChemBase ID: 150173
Molecular Formular: C19H43NO4S
Molecular Mass: 381.61402
Monoisotopic Mass: 381.29127986
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)C.OS(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)O.CCCCCCCCCCCCCCCC[N+](C)(C)C
InChI:
InChI=1S/C19H42N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKey:
UCRJJNVFJGKYQT-UHFFFAOYSA-M

Cite this record

CBID:150173 http://www.chembase.cn/molecule-150173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecyltrimethylazanium hydrogen sulfate
IUPAC Traditional name
cetyl-trimethyl-ammonium hydrogensulfate
Synonyms
Cetyltrimethylammonium hydrogensulfate
Hexadecyltrimethylammonium hydrogen sulfate
Hexadecyltrimethylammonium bisulfate
十六烷基三甲基硫酸氢铵
CAS Number
68214-07-3
EC Number
269-286-4
MDL Number
MFCD00134393
Beilstein Number
8398798
PubChem SID
24874362
24863318
24874365
162244334
PubChem CID
109763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 109763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6865559  LogD (pH = 7.4) 2.6865559 
Log P 2.6865559  Molar Refractivity 104.9873 cm3
Polarizability 37.275402 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 15  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250-260 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λ: 210 nm Amax: 0.15 expand Show data source
λ: 220 nm Amax: 0.10 expand Show data source
λ: 260 nm Amax: 0.05 expand Show data source
λ: 310 nm Amax: 0.02 expand Show data source
λ: 500 nm Amax: 0.02 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 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 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
≥99.0% (T) expand Show data source
99% expand Show data source
Grade
for ion pair chromatography expand Show data source
purum expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
corresponds to standard for RP gradient test expand Show data source
λ
10 % in H2O expand Show data source
Linear Formula
CH3(CH2)15N(HSO4)(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 374598 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 52371 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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