(6,7-dimethoxy-1-methyl-4-nitro-isoquinolin-3-yl) 4-methylbenzenesulfonate

Systemtic Name: (6,7-dimethoxy-1-methyl-4-nitro-isoquinolin-3-yl) 4-methylbenzenesulfonate Openeye Name: (6,7-dimethoxy-1-methyl-4-nitro-3-isoquinolyl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (6,7-dimethoxy-1-methyl-4-nitro-3-isoquinolinyl) ester IUPAC Name: (6,7-dimethoxy-1-methyl-4-nitroisoquinolin-3-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (6,7-dimethoxy-1-methyl-4-nitro-3-isoquinolyl) ester Formula: C19H18N2O7S MolecularWeight: 418.42042

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=CC(=C(C=C3C(=N2)C)OC)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=CC(=C(C=C3C(=N2)C)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C19H18N2O7S/c1-11-5-7-13(8-6-11)29(24,25)28-19-18(21(22)23)15-10-17(27-4)16(26-3)9-14(15)12(2)20-19/h5-10H,1-4H3