SI4
Summary
| Name: | [CuII(biot-pr-dpea)]2+ |
| Formula: | C27 H38 Cu N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 574.241 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/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);/t23-,24-,26-;/m0./s1 |
| InChIKey | InChI | 1.03 | NPWCVTSEWPDIKA-PEOCGFDUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES | CACTVS | 3.385 | [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=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=C1C=CC=C4)CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
