4-methylbenzenesulfonate; 2-methyl-5-nitro-isoquinolin-2-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-5-nitro-isoquinolin-2-ium Openeye Name: 4-methylbenzenesulfonate; 2-methyl-5-nitro-isoquinolin-2-ium CAS Name: 4-methylbenzenesulfonate; 2-methyl-5-nitroisoquinolin-2-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-5-nitroisoquinolin-2-ium Traditional Name: 2-methyl-5-nitro-isoquinolin-2-ium tosylate Formula: C17H16N2O5S MolecularWeight: 360.38434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=C(C=C1)C(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=C(C=C1)C(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H9N2O2.C7H8O3S/c1-11-6-5-9-8(7-11)3-2-4-10(9)12(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1