1. Primary Information
| English name: | Quetiapine D4 Hemifumarate |
| CAS No.: | 1217310-65-0 |
| Molecular formula: | C50H58N6O12S2 |
| Molecular weight: | 1007.2 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.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 2160 | 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]-1,1,2,2-tetradeuterioethanol;(E)-but-2-enedioic acid
4.2 InChI
InChI=1S/2C21H25N3O2S.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+/i2*14D2,16D2;;
4.3 InChIKey
SGKKPPGSCBIFAM-PSAPTRNMSA-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.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
[2H]C(O)(C(OCCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C24)([2H])[2H])[2H].[2H]C(O)(C(OCCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C24)([2H])[2H])[2H].C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
