for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O |
|---|---|
| IUPAC Name | 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol |
| InChIKey | VLHUSFYMPUDOEL-WZTVWXICSA-N |
| INCHI | 1S/C11H9I3N2O4.C7H17NO5/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,18)(H,16,17)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1 |
| Isomeric SMILES | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O |
| Molecular Weight | 809.1 |
| Reaxy-Rn | 4120235 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4120235&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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | Hexoses O-haloacetanilides P-haloacetanilides Halobenzoic acids 4-halobenzoic acids 2-halobenzoic acids Benzamides Benzoic acids N-acetylarylamines Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Iodobenzenes Aryl iodides Vinylogous halides Acetamides 1,3-aminoalcohols 1,2-aminoalcohols Secondary alcohols Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylamines Polyols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organoiodides Organopnictogen compounds Primary alcohols |
| Molecular Framework | Not available |
| Substituents | Acylaminobenzoic acid or derivatives - Hexose monosaccharide - O-haloacetanilide - P-haloacetanilide - Haloacetanilide - Acetanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - 4-halobenzoic acid - Benzoic acid - N-acetylarylamine - Benzamide - Anilide - Benzoyl - 1-carboxy-2-haloaromatic compound - N-arylamide - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Monosaccharide - Acetamide - Vinylogous halide - 1,3-aminoalcohol - 1,2-aminoalcohol - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Polyol - Monocarboxylic acid or derivatives - Organoiodide - Alcohol - Carbonyl group - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organooxygen compound - Amine - Primary alcohol - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
| Molecular Weight | 809.100 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 9 |
| Exact Mass | 808.88 Da |
| Monoisotopic Mass | 808.88 Da |
| Topological Polar Surface Area | 209.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 555.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 |
