SI9
Summary
| Name: | [CuII(biot-bu-dpea)]2+ |
| Formula: | C28 H40 Cu N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 588.267 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23;/h3-6,9-10,15-16,24-25,27H,1-2,7-8,11-14,17-21H2,(H,31,35)(H2,32,33,36);/t24-,25-,27-;/m0./s1 |
| InChIKey | InChI | 1.03 | QOBKFHSZBSMICN-PBQYMGKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES | CACTVS | 3.385 | [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 2.0.5 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
