5IR
Summary
| Name: | [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III) |
| Formula: | C18 H26 Ir N5 O4 S2 |
| Formal charge: | 2 |
| Formula weight: | 632.777 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]4[Ir+3]NCC4 |
| InChI | InChI | 1.03 | InChI=1S/C18H26N5O4S2.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;/h5-8,14-15,17H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);/q-1;+3/t14-,15-,17-;/m0./s1 |
| InChIKey | InChI | 1.03 | BXDCISRQDVZQNS-HAGMFFOZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | [Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2 |
| SMILES | CACTVS | 3.370 | [Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4 |
