| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:40:33 UTC |
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| Update Date | 2016-11-09 01:23:24 UTC |
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| Accession Number | CHEM045773 |
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| Identification |
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| Common Name | 3,5-dihexanamido-2,4,6-triiodobenzoic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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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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| 3,5-Bis[(1-hydroxyhexylidene)amino]-2,4,6-triiodobenzoate | Generator |
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| Chemical Formula | C19H25I3N2O4 |
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| Average Molecular Mass | 726.132 g/mol |
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| Monoisotopic Mass | 725.895 g/mol |
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| CAS Registry Number | 67032-31-9 |
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| IUPAC Name | 3,5-bis[(1-hydroxyhexylidene)amino]-2,4,6-triiodobenzoic acid |
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| Traditional Name | 3,5-bis[(1-hydroxyhexylidene)amino]-2,4,6-triiodobenzoic acid |
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| SMILES | CCCCCC(O)=NC1=C(I)C(C(O)=O)=C(I)C(N=C(O)CCCCC)=C1I |
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| InChI Identifier | InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) |
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| InChI Key | RRCCBBFPHXTAFB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Acylaminobenzoic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Acylaminobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 2-halobenzoic acid
- 4-halobenzoic acid
- Halobenzoic acid
- Benzoic acid
- Anilide
- 1-carboxy-2-haloaromatic compound
- Benzoyl
- N-arylamide
- Halobenzene
- Iodobenzene
- Fatty amide
- Aryl iodide
- Aryl halide
- Fatty acyl
- Vinylogous halide
- Carboxamide group
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organohalogen compound
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organoiodide
- Organonitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-056r-0000007900-24a483513adc14407f92 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-4000009200-e5d2f38e4b4687f3de07 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000032000-01f67abcc0862ac13bca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0230-1200008900-90e30f2c74deeabbbe82 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01vk-7400116900-ff6cad06d5d2d60ad3ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100121000-966429103059532623f0 | 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 | 49015 |
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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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