| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 03:54:05 UTC |
|---|
| Update Date | 2016-11-09 01:15:31 UTC |
|---|
| Accession Number | CHEM017066 |
|---|
| Identification |
|---|
| Common Name | N,N-Dimethyl-N-octadecylbenzenemethanaminium chloride |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| N,N-Dimethyl-N-octadecylbenzylammonium chloride | MeSH | | N,N-Dimethyl-N-octadecylbenzylammonium | MeSH | | ODMBA compound | MeSH | | N,N-Dimethyl-N-octadecylbenzylammonium bromide | MeSH | | Dimethyloctadecylbenzylammonium chloride | MeSH |
|
|---|
| Chemical Formula | C27H50ClN |
|---|
| Average Molecular Mass | 424.150 g/mol |
|---|
| Monoisotopic Mass | 423.363 g/mol |
|---|
| CAS Registry Number | 122-19-0 |
|---|
| IUPAC Name | benzyldimethyloctadecylazanium chloride |
|---|
| Traditional Name | benzyldimethyloctadecylazanium chloride |
|---|
| SMILES | [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1 |
|---|
| InChI Key | SFVFIFLLYFPGHH-UHFFFAOYSA-M |
|---|
| Chemical Taxonomy |
|---|
| Description | 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Alkyldimethylbenzylammonium halides |
|---|
| Direct Parent | Alkyldimethylbenzylammonium chlorides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alkyldimethylbenzylammonium chloride
- Phenylmethylamine
- Benzylamine
- Aralkylamine
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic chloride salt
- Organic salt
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1132900000-2d7859a2db6b7b9d8e83 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-5922100000-d569b74d3a58aa001464 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9511000000-cbdde91d99448ad6aba7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-ac290997ac719a8e25c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0920700000-d103c8f4a83ca1fc9ff4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0umr-2950000000-0c76551068a87b14d08b | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 31204 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
