WB9
Summary
| Name: | 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium |
| Formula: | C26 H41 Br N O4 |
| Formal charge: | 1 |
| Formula weight: | 511.512 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | DDHUTBKXLWCZCO-KSEOMHKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC |
| SMILES | CACTVS | 3.385 | COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4C[CH]3C4(C)C)CCOCC2)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2CC[C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C |
