A1A4I
Summary
| Name: | (S)-cis-N-methylcanadine |
| Synonyms: | (7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
| Formula: | C21 H24 N O4 |
| Formal charge: | 1 |
| Formula weight: | 354.42 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1c(OC)ccc2CC3c4cc5OCOc5cc4CC[N+]3(C)Cc12 |
| InChI | InChI | 1.06 | InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | IPABSWBNWMXCHM-JTSKRJEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N@@+]3(C)Cc2c1OC |
| SMILES | CACTVS | 3.385 | COc1ccc2C[CH]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc5ccc(c(c5C2)OC)OC)OCO4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+]12CCc3cc4c(cc3C1Cc5ccc(c(c5C2)OC)OC)OCO4 |
