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.
| ALogP | -2.5 |
|---|
| Canonical Smiles | C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N(CC(CN(C=O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)O)C=O)I)C(=O)NCC(CO)O)I |
|---|---|
| IUPAC Name | 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide |
| InChIKey | BFVVDRUCXCIALU-UHFFFAOYSA-N |
| INCHI | 1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59) |
| Isomeric SMILES | C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N(CC(CN(C=O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)O)C=O)I)C(=O)NCC(CO)O)I |
| PubChem CID | 25222171 |
| Molecular Weight | 1522.1 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Anilides Benzamides Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds Primary alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Anilide - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary alcohol - Organic nitrogen 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 | 1522.100 g/mol |
|---|---|
| XLogP3 | -2.500 |
| Hydrogen Bond Donor Count | 13 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 22 |
| Exact Mass | 1521.68 Da |
| Monoisotopic Mass | 1521.68 Da |
| Topological Polar Surface Area | 339.000 Ų |
| Heavy Atom Count | 60 |
| Formal Charge | 0 |
| Complexity | 1240.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
