1. Primary Information
| English name: | Tiotropium bromide |
| CAS No.: | 136310-93-5 |
| Molecular formula: | C19H22BRNO4S2 |
| Molecular weight: | 472.4 g/mol |
| SMILES: | C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-] |
| Structural class: | |
| Other identifiers: |
679 BR, BA 7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide BA 679 BR BA-679 BR BA679 BR |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥99% | 288 | 2-8℃ | in stock | - |
| Kehua Intelligence | 50mg | 98% | 256 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 400 | 2-8℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 752 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 1920 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
4.2 InChI
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/t11?,12-,13+,16-,17+;
4.3 InChIKey
DQHNAVOVODVIMG-RGECMCKFSA-M
4.4 Canonical SMILES
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
4.5 Isomeric SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
