5,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one; 4-methylbenzenesulfonate

Systemtic Name: 5,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one; 4-methylbenzenesulfonate Openeye Name: 5,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one; 4-methylbenzenesulfonate CAS Name: 5,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one; 4-methylbenzenesulfonate IUPAC Name: 5,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one; 4-methylbenzenesulfonate Traditional Name: 5,7-dimethoxy-2-methyl-3H-isoquinolin-2-ium-4-one tosylate Formula: C19H21NO6S MolecularWeight: 391.43814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=CC(=CC(=C2C(=O)C1)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=CC(=CC(=C2C(=O)C1)OC)OC

InChI

InChI=1S/C12H14NO3.C7H8O3S/c1-13-6-8-4-9(15-2)5-11(16-3)12(8)10(14)7-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,7H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1