1. Primary Information
| English name: | 4-(2-Oxo-3-bornylidenemethyl)phenyl trimethylammonium methylsulphate |
| CAS No.: | 52793-97-2 |
| Molecular formula: | C21H31NO4S |
| Molecular weight: | 393.5 g/mol |
| SMILES: | CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)[N+](C)(C)C)C)C.CS(=O)(=O)[O-] |
| Structural class: | |
| Other identifiers: |
4-((2-oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfate OBMPTMS |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 1280 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
4.2 InChI
InChI=1S/C20H28NO.CH4O3S/c1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5(2,3)4/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b16-13-;
4.3 InChIKey
BPDGKTMMBDRVHQ-UNVLYCKESA-M
4.4 Canonical SMILES
CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)[N+](C)(C)C)C)C.CS(=O)(=O)[O-]
4.5 Isomeric SMILES
CC1(C\2CCC1(C(=O)/C2=C\C3=CC=C(C=C3)[N+](C)(C)C)C)C.CS(=O)(=O)[O-]
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
