≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488183637 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488183637 |
| Sonrisas canónicas | CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-] |
| IUPAC Name | benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;1-oxido-1-oxo-1,2-benzothiazol-3-one |
| InChIKey | DMRHOZBCVOAFHR-UHFFFAOYSA-N |
| INCHI | 1S/C21H28N2O.C7H5NO3S/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9,10,11) |
| Isómeros SMILES | CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-] |
| Peso molecular | 507.7 |
| Reaxy-Rn | 13489990 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13489990&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Clase | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Anilides m-Xylenes Phenylmethylamines N-arylamides Benzylamines Aralkylamines Tetraalkylammonium salts Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Alpha-amino acid amide - Anilide - M-xylene - Xylene - N-arylamide - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Punto de fusión (°C) | 182 °C |
|---|---|
| Peso molecular | 507.600 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 507.219 Da |
| Monoisotopic Mass | 507.219 Da |
| Topological Polar Surface Area | 107.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 694.000 |
| 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 |
H2231515