(2-azanylisoquinolin-2-ium-3-yl)-phenyl-methanone; 4-methylbenzenesulfonate

Systemtic Name: (2-azanylisoquinolin-2-ium-3-yl)-phenyl-methanone; 4-methylbenzenesulfonate Openeye Name: (2-aminoisoquinolin-2-ium-3-yl)-phenyl-methanone; 4-methylbenzenesulfonate CAS Name: (2-amino-3-isoquinolin-2-iumyl)-phenylmethanone; 4-methylbenzenesulfonate IUPAC Name: (2-aminoisoquinolin-2-ium-3-yl)-phenylmethanone; 4-methylbenzenesulfonate Traditional Name: (2-aminoisoquinolin-2-ium-3-yl)-phenyl-methanone tosylate Formula: C23H20N2O4S MolecularWeight: 420.4809

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3C=[N+]2N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3C=[N+]2N

InChI

InChI=1S/C16H12N2O.C7H8O3S/c17-18-11-14-9-5-4-8-13(14)10-15(18)16(19)12-6-2-1-3-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-11H,(H-,17,19);2-5H,1H3,(H,8,9,10)