1. Primary Information
| English name: | Ipratropium bromide hydrate |
| CAS No.: | 66985-17-9 |
| Molecular formula: | C20H32BRNO4 |
| Molecular weight: | 430.4 g/mol |
| SMILES: | CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-] |
| Structural class: | |
| Other identifiers: |
(endo,syn)-(+-)-3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane Atrovent Ipratropium Ipratropium Bromide Ipratropium Bromide Anhydrous |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | HPLC≥98% | 176 | -20℃&&-20℃ | in stock | - |
| Kehua Intelligence | 1g | ≥98% | 470 | -20℃&&-20℃ | in stock | - |
| Kehua Intelligence | 5g | ≥98% | 1317 | -20℃&&-20℃ | in stock | - |
| Kehua Intelligence | 25g | ≥98% | 3664 | -20℃&&-20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
4.2 InChI
InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18?,19?,21?;;
4.3 InChIKey
KEWHKYJURDBRMN-XFQAGIBXSA-M
4.4 Canonical SMILES
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
4.5 Isomeric SMILES
CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
