MWZ
Summary
| Name: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine |
| Formula: | C31 H41 N6 O S |
| Formal charge: | 1 |
| Formula weight: | 545.762 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H41N6OS/c1-36-28(9-5-6-17-32)22-37(35-36)27-12-13-29(30(21-27)38-20-16-25-14-18-33-19-15-25)31-34-26(23-39-31)11-10-24-7-3-2-4-8-24/h2-4,7-8,12-13,21-23,25,33H,5-6,9-11,14-20,32H2,1H3/q+1 |
| InChIKey | InChI | 1.03 | HGXOIGOGRBONFR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4 |
| SMILES | CACTVS | 3.385 | C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[n+]1c(cn(n1)c2ccc(c(c2)OCCC3CCNCC3)c4nc(cs4)CCc5ccccc5)CCCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1c(cn(n1)c2ccc(c(c2)OCCC3CCNCC3)c4nc(cs4)CCc5ccccc5)CCCCN |
