1. Primary Information
| English name: | Ibutilide Fumarate |
| CAS No.: | 122647-32-9 |
| Molecular formula: | C44H76N4O10S2 |
| Molecular weight: | 885.2 g/mol |
| SMILES: | CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
Corvert ibutilide ibutilide fumarate ibutilide, (+)-isomer ibutilide, (+-)-isomer |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 250mg | 95% | 480 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 95% | 1240 | 2-8℃ | in stock | - |
| Kehua Intelligence | 10mg | 99% | 320 | 2-8℃ | in stock | - |
| Kehua Intelligence | 50mg | 99% | 960 | 2-8℃ | in stock | - |
| Kehua Intelligence | 250mg | 99% | 2432 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-but-2-enedioic acid;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
4.2 InChI
InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
4.3 InChIKey
PCIOHQNIRPWFMV-WXXKFALUSA-N
4.4 Canonical SMILES
CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=C/C(=O)O)\C(=O)O
