A1IRM
Summary
| Name: | [(3~{a}~{R},8~{a}~{R})-6,6-bis(oxidanylidene)-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepin-2-yl]-chloranyl-gold |
| Formula: | C23 H31 Au Cl N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 660.002 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{R},8~{a}~{R})-6,6-bis(oxidanylidene)-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepin-2-yl]-chloranyl-gold |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H31N4O2S.Au.ClH/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26;;/h7-10,13,20-21,24-25H,11-12H2,1-6H3;;1H/q;+1;/p-1/t20-,21-;;/m1../s1 |
| InChIKey | InChI | 1.06 | KNITWQRAMQRESA-OXIQQVKJSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c(N2[C@@H]3CN[S](=O)(=O)NC[C@H]3N(C2[Au]Cl)c4c(C)cc(C)cc4C)c(C)c1 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c(N2[CH]3CN[S](=O)(=O)NC[CH]3N(C2[Au]Cl)c4c(C)cc(C)cc4C)c(C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)N2[C@@H]3CNS(=O)(=O)NC[C@H]3N(C2[Au]Cl)c4c(cc(cc4C)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)N2C3CNS(=O)(=O)NCC3N(C2[Au]Cl)c4c(cc(cc4C)C)C)C |
