benzenesulfonate; 2-methylisoquinolin-2-ium-1-carbonitrile

Systemtic Name: benzenesulfonate; 2-methylisoquinolin-2-ium-1-carbonitrile Openeye Name: benzenesulfonate; 2-methylisoquinolin-2-ium-1-carbonitrile CAS Name: benzenesulfonate; 2-methyl-1-isoquinolin-2-iumcarbonitrile IUPAC Name: benzenesulfonate; 2-methylisoquinolin-2-ium-1-carbonitrile Traditional Name: 2-methylisoquinolin-2-ium-1-carbonitrile besylate Formula: C17H14N2O3S MolecularWeight: 326.36966

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C2=CC=CC=C2C=C1)C#N.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(C2=CC=CC=C2C=C1)C#N.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C11H9N2.C6H6O3S/c1-13-7-6-9-4-2-3-5-10(9)11(13)8-12;7-10(8,9)6-4-2-1-3-5-6/h2-7H,1H3;1-5H,(H,7,8,9)/q+1;/p-1