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1120-02-1 molecular structure
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trimethyl(octadecyl)azanium bromide

ChemBase ID: 150610
Molecular Formular: C21H46BrN
Molecular Mass: 392.50064
Monoisotopic Mass: 391.28136248
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
Canonical SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C21H46N.BrH/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:
SZEMGTQCPRNXEG-UHFFFAOYSA-M

Cite this record

CBID:150610 http://www.chembase.cn/molecule-150610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl(octadecyl)azanium bromide
IUPAC Traditional name
trimethyl(octadecyl)azanium bromide
Synonyms
Octadecyltrimethylammonium bromide
Trimethyloctadecylammonium bromide
N,N,N-Trimethyloctadecan-1-aminium bromide
三甲基十八烷基溴化铵
十八烷基三甲基溴化铵
CAS Number
1120-02-1
EC Number
214-294-5
MDL Number
MFCD00043171
Beilstein Number
3574090
PubChem SID
162244771
24862061
PubChem CID
70708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70708 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
~250 °C (dec.)(lit.) 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
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
≥97.0% (AT) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Description
cationic expand Show data source
Linear Formula
CH3(CH2)17N(Br)(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 359246 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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