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122-18-9 molecular structure
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benzyl(hexadecyl)dimethylazanium hydrate chloride

ChemBase ID: 303153
Molecular Formular: C25H48ClNO
Molecular Mass: 414.10772
Monoisotopic Mass: 413.34244284
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
Canonical SMILES:
CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.O.[Cl-]
InChI:
InChI=1S/C25H46N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKey:
AJQWOUVFEBQHAN-UHFFFAOYSA-M

Cite this record

CBID:303153 http://www.chembase.cn/molecule-303153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(hexadecyl)dimethylazanium hydrate chloride
IUPAC Traditional name
benzyl(hexadecyl)dimethylazanium hydrate chloride
Synonyms
Benzylcetyldimethylammonium chloride hydrate
Cetalkonium chloride
Benzyldimethylhexadecylammonium chloride hydrate
苄基十六烷基二甲基氯化铵 水合物
CAS Number
122-18-9
EC Number
204-526-3
MDL Number
MFCD00011625
Beilstein Number
3802341
Merck Index
142017

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar 32377 external link Add to cart
Data Source Data ID Price
Alfa Aesar
32377 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.109762  H Acceptors
H Donor LogD (pH = 5.5) 4.411029 
LogD (pH = 7.4) 4.411029  Log P 4.411029 
Molar Refractivity 129.5999 cm3 Polarizability 46.908955 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)
Apperance
Powder expand Show data source
Melting Point
54-58°C expand Show data source
RTECS
BO6822450 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
21/22-34-50 expand Show data source
Safety Statements
26-36/37/39-45-57-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H311-H314-H318-H400 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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