| CAS Number | 1508-46-9 |
| Catalog Number | AG00AE1F(AGN-PC-0Q5AST) |
| Chemical Name | N-Methylscopinium bromide |
| IUPAC Name | 9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-ol;bromide |
| InChI | InChI=1S/C9H16NO2.BrH/c1-10(2)6-3-5(11)4-7(10)9-8(6)12-9;/h5-9,11H,3-4H2,1-2H3;1H/q+1;/p-1 |
| InChI Key | IKDFZBCJDLZSNH-UHFFFAOYSA-M |
| MDL Number | MFCD31562936 |
| Molecular Formula | C9H16BrNO2 |
| Molecular Weight | 250.1328 |
| NSC Number | 120513 |
| SMILES | C[N+]1(C)[C@]2([C@@]3([C@@](O3)([C@@]1(C[C@H](O)C2)[H])[H])[H])[H].[Br-] |
| Synonyms | Scopine Methobromide,
1508-46-9,
DTXSID20637998,
NSC120513,
NSC-120513,
J-008747,
7-Hydroxy-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium bromide,
|
| Complexity | 209 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.136g/mol |
| Monoisotopic Mass | 249.036g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 32.8A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number