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

Systemtic Name: 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium Openeye Name: 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium CAS Name: 2-[5-(hexylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium IUPAC Name: 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium Traditional Name: 2-[5-(hexylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium Formula: C26H29N5O4S MolecularWeight: 507.60456

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NN=C([N-]1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCCCCCSC1=NN=C([N-]1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H29N5O4S/c1-5-6-7-8-13-36-26-27-25(28-29-26)30-17(2)14-19-15-22(34-3)23(35-4)16-21(19)24(30)18-9-11-20(12-10-18)31(32)33/h9-12,14-16H,5-8,13H2,1-4H3