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

Systemtic Name: 1-(3-chlorophenyl)-2-(5-ethylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-isoquinolin-2-ium Openeye Name: 1-(3-chlorophenyl)-2-(5-ethylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-isoquinolin-2-ium CAS Name: 1-(3-chlorophenyl)-2-[5-(ethylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-3-methylisoquinolin-2-ium IUPAC Name: 1-(3-chlorophenyl)-2-(5-ethylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methylisoquinolin-2-ium Traditional Name: 1-(3-chlorophenyl)-2-[5-(ethylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-3-methyl-isoquinolin-2-ium Formula: C22H21ClN4O2S MolecularWeight: 440.94574

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NN=C([N-]1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC(=CC=C4)Cl

Isomeric SMILES

CCSC1=NN=C([N-]1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C22H21ClN4O2S/c1-5-30-22-24-21(25-26-22)27-13(2)9-15-11-18(28-3)19(29-4)12-17(15)20(27)14-7-6-8-16(23)10-14/h6-12H,5H2,1-4H3