ITH
Summary
| Name: | 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione |
| Formula: | C12 H20 N4 O4 |
| Formal charge: | 2 |
| Formula weight: | 284.312 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S},3~{R})-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+ |
| InChIKey | InChI | 1.06 | OBYGAPWKTPDTAS-OCAPTIKFSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 |
| SMILES | CACTVS | 3.385 | C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 |
