1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium

Systemtic Name: 1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium Openeye Name: 1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium CAS Name: 1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-[5-(methylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]isoquinolin-2-ium IUPAC Name: 1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium Traditional Name: 1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-[5-(methylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]isoquinolin-2-ium Formula: C21H19FN4O2S MolecularWeight: 410.464563

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC(=C(C=C2C(=[N+]1C3=NN=C([N-]3)SC)C4=CC=C(C=C4)F)OC)OC

Isomeric SMILES

CC1=CC2=CC(=C(C=C2C(=[N+]1C3=NN=C([N-]3)SC)C4=CC=C(C=C4)F)OC)OC

InChI

InChI=1S/C21H19FN4O2S/c1-12-9-14-10-17(27-2)18(28-3)11-16(14)19(13-5-7-15(22)8-6-13)26(12)20-23-21(29-4)25-24-20/h5-11H,1-4H3