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Benzyldodecyldimethylammonium Chloride Dihydrate - 10mM in DMSO, high purity , CAS No.147228-80-6
Basic Description
Synonyms
Benzyldimethyldodecylammonium Chloride Dihydrate
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Alkyldimethylbenzylammonium halides
Intermediate Tree Nodes
Not available
Direct Parent
Alkyldimethylbenzylammonium chlorides
Alternative Parents
Phenylmethylamines Benzylamines Aralkylamines Tetraalkylammonium salts Organic oxides Organic chloride salts Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyldimethylbenzylammonium chloride - Benzylamine - Phenylmethylamine - Aralkylamine - Quaternary ammonium salt - Tetraalkylammonium salt - Hydrocarbon derivative - Organic oxide - Organic chloride salt - Amine - Organic salt - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
benzyl-dodecyl-dimethylazanium;chloride;dihydrate
INCHI
InChI=1S/C21H38N.ClH.2H2O/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H;2*1H2/q+1;;;/p-1
InChIKey
ORJHCWPHEPKXRE-UHFFFAOYSA-M
Smiles
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
Isomeric SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
RTECS
BO6821500
Alternate CAS
139-07-1
UN Number
1759
Packing Group
III
Molecular Weight
376.02
Reaxy-Rn
38211071
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38211071&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Hygroscopic
Melt Point(°C)
44 °C
Molecular Weight
376.000 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
13
Exact Mass
375.29 Da
Monoisotopic Mass
375.29 Da
Topological Polar Surface Area
2.000 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
240.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
4
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