6,7-dimethoxy-3-methyl-1-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium chloride

Systemtic Name: 6,7-dimethoxy-3-methyl-1-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium chloride Openeye Name: 6,7-dimethoxy-3-methyl-1-(p-tolyl)-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium chloride CAS Name: 6,7-dimethoxy-3-methyl-1-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium chloride IUPAC Name: 6,7-dimethoxy-3-methyl-1-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium chloride Traditional Name: 6,7-dimethoxy-3-methyl-1-(p-tolyl)-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium chloride Formula: C21H21ClN4O2 MolecularWeight: 396.87004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=[N+](C(=CC3=CC(=C(C=C32)OC)OC)C)C4=NC=NN4.[Cl-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=[N+](C(=CC3=CC(=C(C=C32)OC)OC)C)C4=NC=NN4.[Cl-]

InChI

InChI=1S/C21H21N4O2.ClH/c1-13-5-7-15(8-6-13)20-17-11-19(27-4)18(26-3)10-16(17)9-14(2)25(20)21-22-12-23-24-21;/h5-12H,1-4H3,(H,22,23,24);1H/q+1;/p-1