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Benzyldimethylhexylammonium chloride - ≥96.0%, high purity , CAS No.22559-57-5
Basic Description
Synonyms
SCHEMBL3412849 | Benzylhexyldimethylammonium chloride | benzyl-hexyl-dimethylazanium;chloride | Q27280178 | Ammonium, benzylhexyldimethyl-, chloride | Benzenemethanaminium, N-hexyl-N,N-dimethyl-, chloride | Benzenemethanaminium, N-hexyl-N,N-dimethyl-, chl
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
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 chloride salts Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyldimethylbenzylammonium chloride - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - 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
Pubchem Sid
504769395
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504769395
IUPAC Name
benzyl-hexyl-dimethylazanium;chloride
INCHI
InChI=1S/C15H26N.ClH/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15;/h7-9,11-12H,4-6,10,13-14H2,1-3H3;1H/q+1;/p-1
InChIKey
BNDXNEVHWSOJGV-UHFFFAOYSA-M
Smiles
CCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
Isomeric SMILES
CCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
WGK Germany
3
UN Number
2923
Packing Group
III
Molecular Weight
255.83
Reaxy-Rn
4045485
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4045485&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
255.820 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
7
Exact Mass
255.175 Da
Monoisotopic Mass
255.175 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
168.000
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
2
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K2329320