1-(3-chloranyl-1-adamantyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride

Systemtic Name: 1-(3-chloranyl-1-adamantyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride Openeye Name: 1-(3-chloro-1-adamantyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride CAS Name: 1-(3-chloro-1-adamantyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride IUPAC Name: 1-(3-chloro-1-adamantyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride Traditional Name: 1-(3-chloro-1-adamantyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride Formula: C21H29Cl2NO2 MolecularWeight: 398.36646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C([NH2+]CCC2=C1)C34CC5CC(C3)CC(C5)(C4)Cl)OC.[Cl-]

Isomeric SMILES

COC1=C(C=C2C([NH2+]CCC2=C1)C34CC5CC(C3)CC(C5)(C4)Cl)OC.[Cl-]

InChI

InChI=1S/C21H28ClNO2.ClH/c1-24-17-6-15-3-4-23-19(16(15)7-18(17)25-2)20-8-13-5-14(9-20)11-21(22,10-13)12-20;/h6-7,13-14,19,23H,3-5,8-12H2,1-2H3;1H