isoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate

Systemtic Name: isoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate Openeye Name: isoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate CAS Name: isoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate IUPAC Name: isoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate Traditional Name: (2-aminoisoquinolin-2-ium-3-yl)amine tosylate Formula: C16H17N3O3S MolecularWeight: 331.38948

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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)N)N

Isomeric SMILES

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

InChI

InChI=1S/C9H9N3.C7H8O3S/c10-9-5-7-3-1-2-4-8(7)6-12(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,10H,11H2;2-5H,1H3,(H,8,9,10)