| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:38:16 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019929 |
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| Identification |
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| Common Name | Benzyldodecyldimethylammonium bromide |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| ADB-12 | MeSH | | Ajatin | MeSH | | Benzyldimethyldodecylammonium bromide | MeSH | | Benzododecinium | MeSH | | Dimethyldodecylbenzylammonium maleate (2:1) | MeSH | | Dimethyldodecylbenzylammonium nitrate | MeSH | | Dodecyldimethylbenzylammonium chloride | MeSH | | Sterinol | MeSH | | Benzyl dimethyl dodecyl ammonium | MeSH | | Benzyldodecyldimethylammonium chloride | MeSH | | Dimethyldodecylbenzylammonium | MeSH | | Dimethyldodecylbenzylammonium chloride | MeSH | | Dimethyldodecylbenzylammonium bromide | MeSH | | BZK-C12 | MeSH |
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| Chemical Formula | C21H38BrN |
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| Average Molecular Mass | 384.446 g/mol |
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| Monoisotopic Mass | 383.219 g/mol |
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| CAS Registry Number | 7281-04-1 |
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| IUPAC Name | benzyl(dodecyl)dimethylazanium bromide |
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| Traditional Name | benzyl(dodecyl)dimethylazanium bromide |
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| SMILES | [Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 |
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| InChI Identifier | 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 |
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| InChI Key | KHSLHYAUZSPBIU-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Alkyldimethylbenzylammonium halides |
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| Direct Parent | Alkyldimethylbenzylammonium halides |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1229000000-6994f0c4ae277207f963 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-5921000000-ebdb919d3cc98bede0a8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9500000000-2bd36478485147a9e469 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-dca56aea3e85febb2f19 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0569000000-85c5c2025f8a2f9542e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-1950000000-ea51cc0be0c2879adacb | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 23705 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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