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68105-02-2 molecular structure
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dimethylditetradecylazanium bromide

ChemBase ID: 136806
Molecular Formular: C30H64BrN
Molecular Mass: 518.73986
Monoisotopic Mass: 517.42221305
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.[Br-]
Canonical SMILES:
CCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(C)C.[Br-]
InChI:
InChI=1S/C30H64N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1
InChIKey:
IRMGVPILCPGYNQ-UHFFFAOYSA-M

Cite this record

CBID:136806 http://www.chembase.cn/molecule-136806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethylditetradecylazanium bromide
IUPAC Traditional name
dimethylditetradecylazanium bromide
Synonyms
Ditetradecyldimethylammonium bromide
Dimethylditetradecylammonium bromide
N,N-Dimethyl-N-tetradecyltetradecan-1-aminium bromide
溴化双十四烷基二甲基铵
双十四烷基二甲基溴化铵
CAS Number
68105-02-2
EC Number
268-474-3
MDL Number
MFCD00191429
Beilstein Number
4050300
PubChem SID
162231075
24865067
PubChem CID
3017829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3017829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.567004  LogD (pH = 7.4) 7.567004 
Log P 7.567004  Molar Refractivity 155.6689 cm3
Polarizability 57.592564 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167-169 °C(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
26-37/39 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% (NT) expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
[CH3(CH2)13]2N(Br)(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40225 external link
Other Notes
Double-chained surfactant used as lipid model, bilayer-forming amphiphile1,2
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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