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Benzyldodecyldimethylammonium bromide , CAS No.7281-04-1
Basic Description
Synonyms
BENZODODECINIUM BROMIDE (MART.) | FT-0733931 | BENZODODECINIUM BROMIDE (II) | Benzododecinium bromure | Benzalkonium bromide Dimethyl benzyl lauryl ammonium bromide | Ammonyl BR 1244 | Dodecyl dimethyl benzyl ammonium bromide | Benzenemethanaminium, N-dod
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Benzyldodecyldimethylammonium bromide is a cationic surfactant that may be used as an adsorbent for certain metals such as Cr(VI).
Application
Benzyldodecyldimethylammonium bromide has been used in a study to assess the relation between chemical structure and germicidal efficacy in surface-active cations. It has also been used in a study to investigate pore size control during the synthesis of macroporous thermosensitive poly(N-isopropylacrylamide) hydrogels.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Alkyldimethylbenzylammonium halides
Intermediate Tree Nodes
Not available
Direct Parent
Alkyldimethylbenzylammonium halides
Alternative Parents
Phenylmethylamines Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyldimethylbenzylammonium halide - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium halides. 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 halogen ion and have the general structure R1[N+](CH3)(CH3)R2.[X-], where R1 = benzyl group, R2 = alkyl chain, and X = halogen atom.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
benzyl-dodecyl-dimethylazanium;bromide
INCHI
InChI=1S/C21H38N.BrH/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/q+1;/p-1
InChIKey
KHSLHYAUZSPBIU-UHFFFAOYSA-M
Smiles
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
Isomeric SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
RTECS
BO7875000
Alternate CAS
91080-29-4
Molecular Weight
384.45
Reaxy-Rn
3579193
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3579193&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
54 °C
Molecular Weight
384.400 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
13
Exact Mass
383.219 Da
Monoisotopic Mass
383.219 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
23
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
2
Citations of This Product
1.
Chuanhui Teng, Wei Lv, Yuqin Chen, Linfeng Liu, Jiaqing Yin, Shengnan Li, Zhiyi Min, Qi Zhang, Weichong He, Kunfang Ma, Xinrui Li, Xiang Cao, Hongliang Xin.
(2024)
Enhanced the treatment of ischemic stroke through intranasal temperature-sensitive hydrogels of edaravone and borneol inclusion complex. INTERNATIONAL JOURNAL OF PHARMACEUTICS,
651
(123748).
2.
Zhiqiang Han, Busheng Zhang, Jieyao Li, Haoqi Guo, Liying Song, Woon-Ming Lau.
(2023)
Molecular surface engineering via collision-induced-dissociation-assisted grafting of antimicrobial molecules on self-assembled-silanized glass. SURFACE & COATINGS TECHNOLOGY,
465
(129499).
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2 Citations