I0T
Summary
| Name: | N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide |
| Formula: | C32 H42 Cl2 N6 O3 |
| Formal charge: | 2 |
| Formula weight: | 629.62 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2 |
| InChIKey | InChI | 1.06 | AUPHEGBHBGKBKL-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 |
| SMILES | CACTVS | 3.385 | COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3ccc(nc3)N4CC[NH+](CC4)CCOC)c5cc(cc(c5)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3ccc(nc3)N4CC[NH+](CC4)CCOC)c5cc(cc(c5)Cl)Cl |
