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112-03-8 molecular structure
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trimethyl(octadecyl)azanium chloride

ChemBase ID: 111308
Molecular Formular: C21H46ClN
Molecular Mass: 348.04964
Monoisotopic Mass: 347.33187816
SMILES and InChIs

SMILES:
[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C
Canonical SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
InChIKey:
VBIIFPGSPJYLRR-UHFFFAOYSA-M

Cite this record

CBID:111308 http://www.chembase.cn/molecule-111308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl(octadecyl)azanium chloride
IUPAC Traditional name
trimethyl(octadecyl)azanium chloride
Synonyms
OCTADECYLTRIMETHYL AMMONIUM CHLORIDE, 50% SOLUTION
N,N,N-Trimethyloctadecan-1-aminium chloride
Octadecyltrimethylammonium chloride
Stearyltrimethylammonium chloride
Trimethyloctadecylammonium chloride
CAS Number
112-03-8
EC Number
203-929-1
MDL Number
MFCD00050188
Beilstein Number
3917847
PubChem SID
162097073
PubChem CID
8155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5756931  LogD (pH = 7.4) 3.5756931 
Log P 3.5756931  Molar Refractivity 114.1893 cm3
Polarizability 40.96941 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 17  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217°C expand Show data source
Absorption Wavelength
λ: 225 nm Amax: ≤0.08 expand Show data source
λ: 260 nm Amax: ≤0.06 expand Show data source
λ: 280 nm Amax: ≤0.04 expand Show data source
λ: 340 nm Amax: ≤0.02 expand Show data source
pH
5.5-8.5 (20 °C, 0.05% in H2O) expand Show data source
RTECS
BT1750000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Purity
≥95.0% (calc. on dry substance, T) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤3.0% water expand Show data source
λ
0.05 % in H2O expand Show data source
Linear Formula
CH3(CH2)17N(Cl)(CH3)3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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