1. Primary Information
| English name: | Benzododecinium Bromide |
| CAS No.: | 7281-04-1 |
| Molecular formula: | C21H38BRN |
| Molecular weight: | 384.4 g/mol |
| SMILES: | CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-] |
| Structural class: | |
| Other identifiers: |
ADB-12 Ajatin benzododecinium benzyl dimethyl dodecyl ammonium benzyldimethyldodecylammonium bromide |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 25g | AR，95% | 160 | RT | in stock | - |
| Kehua Intelligence | 100g | AR，95% | 192 | RT | in stock | - |
| Kehua Intelligence | 500g | AR，95% | 520 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzyl-dodecyl-dimethylazanium;bromide
4.2 InChI
InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
4.3 InChIKey
KHSLHYAUZSPBIU-UHFFFAOYSA-M
4.4 Canonical SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
4.5 Isomeric SMILES
-
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 --
