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

Systemtic Name: 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-3-methyl-1-(4-methylphenyl)isoquinolin-2-ium chloride Openeye Name: 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-3-methyl-1-(p-tolyl)isoquinolin-2-ium chloride CAS Name: 2-[3-(ethylthio)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-methylphenyl)isoquinolin-2-ium chloride IUPAC Name: 2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-3-methyl-1-(4-methylphenyl)isoquinolin-2-ium chloride Traditional Name: 2-[3-(ethylthio)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(p-tolyl)isoquinolin-2-ium chloride Formula: C23H25ClN4O2S MolecularWeight: 456.9882

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NNC(=N1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)C.[Cl-]

Isomeric SMILES

CCSC1=NNC(=N1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)C.[Cl-]

InChI

InChI=1S/C23H25N4O2S.ClH/c1-6-30-23-24-22(25-26-23)27-15(3)11-17-12-19(28-4)20(29-5)13-18(17)21(27)16-9-7-14(2)8-10-16;/h7-13H,6H2,1-5H3,(H,24,25,26);1H/q+1;/p-1