2-[4-(n-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonic acid (CHEM322138)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-08-30 04:23:51 UTC | ||||||||
| Update Date | 2026-08-30 04:23:51 UTC | ||||||||
| Accession Number | CHEM322138 | ||||||||
| Identification | |||||||||
| Common Name | 2-[4-(n-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonic acid | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C21H21N2O5S+ | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 413.117 g/mol | ||||||||
| CAS Registry Number | Not Available | ||||||||
| IUPAC Name | 2-[4-(n-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)O)C=CC=CN(C3=CC=CC=C3)C(=O)C | ||||||||
| InChI Identifier | InChI=1S/C21H20N2O5S/c1-3-22-19-15-18(29(25,26)27)12-13-20(19)28-21(22)11-7-8-14-23(16(2)24)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3/p+1 | ||||||||
| InChI Key | NQNSPTOSRIHBGE-UHFFFAOYSA-O | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
