1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(5-propylsulfanyl-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-propylsulfanyl-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-propylsulfanyl-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-(propylthio)-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-propylsulfanyl-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-(propylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]isoquinolin-2-ium Formula: C23H23FN4O2S MolecularWeight: 438.517723

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NN=C([N-]1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)F

Isomeric SMILES

CCCSC1=NN=C([N-]1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H23FN4O2S/c1-5-10-31-23-25-22(26-27-23)28-14(2)11-16-12-19(29-3)20(30-4)13-18(16)21(28)15-6-8-17(24)9-7-15/h6-9,11-13H,5,10H2,1-4H3