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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-] |
|---|---|
| IUPAC Name | (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide |
| InChIKey | DQHNAVOVODVIMG-UHFFFAOYSA-M |
| INCHI | 1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1 |
| Molecular Weight | 472.400 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxazinanes |
| Subclass | Morpholines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Morpholines |
| Alternative Parents | Piperidines N-alkylpyrrolidines Thiophenes Tetraalkylammonium salts Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Oxacyclic compounds Dialkyl ethers Epoxides Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Amines Hydrocarbon derivatives Aromatic alcohols Organic zwitterions Organic bromide salts Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Morpholine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Tetraalkylammonium salt - Quaternary ammonium salt - Heteroaromatic compound - Tertiary alcohol - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic alcohol - Organic bromide salt - Organic zwitterion - Organic salt - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 472.400 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 471.017 Da |
| Monoisotopic Mass | 471.017 Da |
| Topological Polar Surface Area | 116.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 564.000 |
| 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 | 2 |
![(9,9-Dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide - CAS No(1352567-52-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D959335.jpg)