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

Systemtic Name: 5-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione Openeye Name: 5-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione CAS Name: 5-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-isoquinolin-2-iumyl]-1,2-dihydro-1,2,4-triazole-3-thione IUPAC Name: 5-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione Traditional Name: 5-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione Formula: C20H18N5O4S+ MolecularWeight: 424.45302

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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)[N+](=O)[O-])OC)OC

Isomeric SMILES

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

InChI

InChI=1S/C20H17N5O4S/c1-11-8-13-9-16(28-2)17(29-3)10-15(13)18(24(11)19-21-20(30)23-22-19)12-4-6-14(7-5-12)25(26)27/h4-10H,1-3H3,(H-,21,22,23,30)/p+1