Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:57:12 UTC |
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Update Date | 2016-11-09 01:14:35 UTC |
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Accession Number | CHEM012513 |
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Identification |
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Common Name | N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-1-hexanesulfonamide |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulphonamide | Generator |
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Chemical Formula | C11H13F13N2O2S |
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Average Molecular Mass | 484.280 g/mol |
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Monoisotopic Mass | 484.049 g/mol |
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CAS Registry Number | 50598-28-2 |
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IUPAC Name | N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide |
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Traditional Name | N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide |
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SMILES | CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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InChI Identifier | InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 |
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InChI Key | INDOGKYZYLAGEM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfonic acids and derivatives |
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Sub Class | Organosulfonic acids and derivatives |
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Direct Parent | Organosulfonamides |
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Alternative Parents | |
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Substituents | - Organic sulfonic acid amide
- Organosulfonic acid amide
- Sulfonyl
- Aminosulfonyl compound
- Tertiary aliphatic amine
- Tertiary amine
- Hydrocarbon derivative
- Alkyl fluoride
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Amine
- Alkyl halide
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | splash10-014r-3645900000-7557033a951bc24c8fc2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00li-9008000000-5587f828d8ca6a62f9ce | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9800000000-cdc60d77130b8a7b9a07 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0920300000-b3cfacc89e1e9211aa9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03yi-4103900000-6c5ffc5fc0cda42a13ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-7952000000-ea29e967fa0f419c8a5f | 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 | 111913 |
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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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