I0W
Summary
| Name: | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate |
| Formula: | C32 H39 Cl2 N6 O4 |
| Formal charge: | 1 |
| Formula weight: | 642.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H38Cl2N6O4/c1-22(41)35-19-23-4-7-39(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)37-31(15-24)44-28-2-3-30(36-20-28)40-12-10-38(11-13-40)9-6-32(42)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H,35,41)(H,42,43)/p+1 |
| InChIKey | InChI | 1.06 | YLKNCNAEPRSZSL-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5 |
| SMILES | CACTVS | 3.385 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3ccc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3ccc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl |
