5-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione

Systemtic Name: 5-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione Openeye Name: 5-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione CAS Name: 5-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-2-isoquinolin-2-iumyl]-1,2-dihydro-1,2,4-triazole-3-thione IUPAC Name: 5-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-methylisoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione Traditional Name: 5-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC(=C(C=C2C(=[N+]1C3=NC(=S)NN3)C4=CC=C(C=C4)OC)OC)OC

Isomeric SMILES

CC1=CC2=CC(=C(C=C2C(=[N+]1C3=NC(=S)NN3)C4=CC=C(C=C4)OC)OC)OC

InChI

InChI=1S/C21H20N4O3S/c1-12-9-14-10-17(27-3)18(28-4)11-16(14)19(13-5-7-15(26-2)8-6-13)25(12)20-22-21(29)24-23-20/h5-11H,1-4H3,(H-,22,23,24,29)/p+1