1. Primary Information
| English name: | Rupatadine Impurity C |
| CAS No.: | 1224515-72-3 |
| Molecular formula: | C45H43Cl2N5 |
| Molecular weight: | 724.8 g/mol |
| SMILES: | C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)CC4=CC(=CN=C4)CN5CCC(=C6C7=C(CCC8=C6N=CC=C8)C=C(C=C7)Cl)CC5)C9=C1C=CC=N9 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | ≥90% | 656 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridin-3-yl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
4.2 InChI
InChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2
4.3 InChIKey
QMAUPLJMOVSLAU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)CC4=CC(=CN=C4)CN5CCC(=C6C7=C(CCC8=C6N=CC=C8)C=C(C=C7)Cl)CC5)C9=C1C=CC=N9
4.5 Isomeric SMILES
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