6,7-dimethoxy-1-(4-methylphenyl)-2-[5-methylsulfanyl-2-(phenylmethyl)-1,2,4-triazol-3-yl]isoquinolin-2-ium

Systemtic Name: 6,7-dimethoxy-1-(4-methylphenyl)-2-[5-methylsulfanyl-2-(phenylmethyl)-1,2,4-triazol-3-yl]isoquinolin-2-ium Openeye Name: 2-(2-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dimethoxy-1-(p-tolyl)isoquinolin-2-ium CAS Name: 6,7-dimethoxy-1-(4-methylphenyl)-2-[5-(methylthio)-2-(phenylmethyl)-1,2,4-triazol-3-yl]isoquinolin-2-ium IUPAC Name: 2-(2-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dimethoxy-1-(4-methylphenyl)isoquinolin-2-ium Traditional Name: 2-[2-benzyl-5-(methylthio)-1,2,4-triazol-3-yl]-6,7-dimethoxy-1-(p-tolyl)isoquinolin-2-ium Formula: C28H27N4O2S+ MolecularWeight: 483.60458

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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)C4=NC(=NN4CC5=CC=CC=C5)SC

Isomeric SMILES

CC1=CC=C(C=C1)C2=[N+](C=CC3=CC(=C(C=C32)OC)OC)C4=NC(=NN4CC5=CC=CC=C5)SC

InChI

InChI=1S/C28H27N4O2S/c1-19-10-12-21(13-11-19)26-23-17-25(34-3)24(33-2)16-22(23)14-15-31(26)28-29-27(35-4)30-32(28)18-20-8-6-5-7-9-20/h5-17H,18H2,1-4H3/q+1