| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 11:48:24 UTC |
|---|
| Update Date | 2016-11-09 01:23:04 UTC |
|---|
| Accession Number | CHEM044150 |
|---|
| Identification |
|---|
| Common Name | 3-[dimethyl(3-{1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]butanesulfonamido}propyl)amino]propanoic acid |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| [({3-[(2-carboxyethyl)dimethylazaniumyl]propyl}amino)(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido--sulphanyl]oxidanyl | Generator | | [({3-[(2-carboxyethyl)dimethylazaniumyl]propyl}amino)(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-λ⁴-sulphanyl]oxidanyl | Generator |
|
|---|
| Chemical Formula | C12H18F9N2O4S |
|---|
| Average Molecular Mass | 457.330 g/mol |
|---|
| Monoisotopic Mass | 457.084 g/mol |
|---|
| CAS Registry Number | 192662-29-6 |
|---|
| IUPAC Name | [({3-[(2-carboxyethyl)dimethylazaniumyl]propyl}amino)(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl]oxidanyl |
|---|
| Traditional Name | [({3-[(2-carboxyethyl)dimethylammonio]propyl}amino)(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl]oxidanyl |
|---|
| SMILES | C[N+](C)(CCCNS([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O |
|---|
| InChI Identifier | InChI=1S/C12H18F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3,(H-,24,25,26) |
|---|
| InChI Key | MKXDVZBRYDKXFB-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic nitrogen compounds |
|---|
| Class | Organonitrogen compounds |
|---|
| Sub Class | Quaternary ammonium salts |
|---|
| Direct Parent | Tetraalkylammonium salts |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tetraalkylammonium salt
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alkyl fluoride
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organosulfur compound
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Alkyl halide
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic 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 | splash10-0006-0141900000-781d1851588541eae7bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-1490100000-27025d9e517a9b1e1264 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-6921000000-4d00c67ab0e7c2eab89d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1210900000-2e39ac18a11d7b86cda5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lr-5190200000-8623ec310412c9de15cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2931000000-c35aefc134cfd2987822 | 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 | Not Available |
|---|
| 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 |
|---|
