| CAS Number | 7431-77-8 |
| Catalog Number | AG00FBFZ(AGN-PC-0U4Y82) |
| Chemical Name | Sinapine thiocyanate |
| IUPAC Name | 2-[(E)-3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium;thiocyanate |
| InChI | InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-16(19)7-6-12-10-15(21-5)13(18)11-14(12)20-4;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H |
| InChI Key | NPOZDPAVPFLLCN-UHFFFAOYSA-N |
| MDL Number | MFCD27968306 |
| Molecular Formula | C17H24N2O5S |
| Molecular Weight | 368.4479 |
| SMILES | O=C(OCC[N+](C)(C)C)/C=C/C1=CC(OC)=C(O)C=C1OC.[S-]C#N |
| Synonyms | Sinapine thiocyanate,
7431-77-8,
2-((3-(4-Hydroxy-2,5-dimethoxyphenyl)acryloyl)oxy)-N,N,N-trimethylethanaminium thiocyanate,
ST24038959,
thiocyanate,
Sinapine-thiocyanate,
ACN-035460,
Ethanaminium, 2-[[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N-trimethyl-, thiocyanate,
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| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 368.141g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 368.448g/mol |
| Monoisotopic Mass | 368.141g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 89.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number