1. Primary Information
| English name: | Banoxantrone D12 dihydrochloride |
| CAS No.: | 1562066-98-1 |
| Molecular formula: | C22H30Cl2N4O6 |
| Molecular weight: | 529.5 g/mol |
| SMILES: | C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)[O-].Cl.Cl |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 98% | 2800 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[5,8-dihydroxy-4-[2-[oxido-bis(trideuteriomethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(trideuteriomethyl)ethanamine oxide;dihydrochloride
4.2 InChI
InChI=1S/C22H28N4O6.2ClH/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30;;/h5-8,23-24,27-28H,9-12H2,1-4H3;2*1H/i1D3,2D3,3D3,4D3;;
4.3 InChIKey
SBWCPHUXRZRTDP-BHITWGRESA-N
4.4 Canonical SMILES
C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)[O-].Cl.Cl
4.5 Isomeric SMILES
[2H]C([2H])([2H])[N+](CCNC1=C2C(=C(C=C1)NCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)(C([2H])([2H])[2H])[O-].Cl.Cl
