IC4
Summary
| Name: | 3-chloranyl-13-methoxy-~{N},~{N}-dimethyl-2-oxa-4$l^{3}-thia-6-aza-7-azonia-3$l^{4}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaen-5-amine |
| Formula: | C11 H14 Cl Cu N3 O2 S |
| Formal charge: | null |
| Formula weight: | 351.312 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | chlorido(2-{[2-(dimethylcarbamothioyl-kappaS)hydrazinylidene-kappaN~1~]methyl}-6-methoxyphenolato-kappaO)copper(1+) |
| OpenEye OEToolkits | 3.1.0.0 | 3-chloranyl-13-methoxy-~{N},~{N}-dimethyl-2-oxa-4$l^{3}-thia-6-aza-7-azonia-3$l^{4}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaen-5-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)C=1N[N+]2=Cc3cccc(OC)c3O[Cu]2(Cl)S=1 |
| InChI | InChI | 1.06 | InChI=1S/C11H15N3O2S.ClH.Cu/c1-14(2)11(17)13-12-7-8-5-4-6-9(16-3)10(8)15;;/h4-7,15H,1-3H3,(H,13,17);1H;/q;;+3/p-2/b12-7+;; |
| InChIKey | InChI | 1.06 | MVDUVFQNDUEMKF-CURPJKDSSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2C=[N+](NC(=S)N(C)C)[Cu](Cl)Oc12 |
| SMILES | CACTVS | 3.385 | COc1cccc2C=[N+](NC(=S)N(C)C)[Cu](Cl)Oc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN(C)C1=[S][Cu]2([N+](=Cc3cccc(c3O2)OC)N1)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN(C)C1=[S][Cu]2([N+](=Cc3cccc(c3O2)OC)N1)Cl |
