2-azanylisoquinolin-2-ium-3-carbonitrile; 4-methylbenzenesulfonate

Systemtic Name: 2-azanylisoquinolin-2-ium-3-carbonitrile; 4-methylbenzenesulfonate Openeye Name: 2-aminoisoquinolin-2-ium-3-carbonitrile; 4-methylbenzenesulfonate CAS Name: 2-amino-3-isoquinolin-2-iumcarbonitrile; 4-methylbenzenesulfonate IUPAC Name: 2-aminoisoquinolin-2-ium-3-carbonitrile; 4-methylbenzenesulfonate Traditional Name: 2-aminoisoquinolin-2-ium-3-carbonitrile tosylate Formula: C17H15N3O3S MolecularWeight: 341.3843

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H8N3.C7H8O3S/c11-6-10-5-8-3-1-2-4-9(8)7-13(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7H,12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1