1. Primary Information
| English name: | Quetiapine Fumarate |
| CAS No.: | 111974-72-2 |
| Molecular formula: | C46H54N6O8S2 |
| Molecular weight: | 883.1 g/mol |
| SMILES: | C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
2-(2-(4-dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (E)-2-butenedioate (2:1) (salt) ICI 204,636 ICI 204636 ICI-204636 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | HPLC≥98% | 80 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | ≥98%(HPLC) | 32 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | ≥98%(HPLC) | 96 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | ≥98%(HPLC) | 448 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | ≥98%(HPLC) | 1344 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;(E)-but-2-enedioic acid
4.2 InChI
InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
4.3 InChIKey
ZTHJULTYCAQOIJ-WXXKFALUSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
