E5O
Summary
| Name: | 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine |
| Formula: | C11 H16 Br Cu N5 S |
| Formal charge: | 0 |
| Formula weight: | 393.793 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;; |
| InChIKey | InChI | 1.03 | NRJWSXGYYTZDRJ-JPMXUBAOSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C |
| SMILES | CACTVS | 3.385 | CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br |
