6WF
Summary
| Name: | 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene |
| Formula: | C17 H18 Cl2 Fe N3 O S |
| Formal charge: | null |
| Formula weight: | 439.16 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 | 1.06 | InChI=1S/C17H19N3OS.2ClH.Fe/c21-16-9-8-13-6-2-3-7-14(13)15(16)12-18-19-17(22)20-10-4-1-5-11-20;;;/h2-3,6-9,12,21H,1,4-5,10-11H2,(H,19,22);2*1H;/q;;;+3/p-3/b18-12+;;; |
| InChIKey | InChI | 1.06 | XUPBCQROGZKIIU-KMDBKMSFSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | Cl[Fe]12(Cl)Oc3ccc4ccccc4c3C=[N+]1NC(=[S-]2)N5CCCCC5 |
| SMILES | CACTVS | 3.385 | Cl[Fe]12(Cl)Oc3ccc4ccccc4c3C=[N+]1NC(=[S-]2)N5CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4(O3)(Cl)Cl)N5CCCCC5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4(O3)(Cl)Cl)N5CCCCC5 |
