(2-azanyl-3,4-dihydroisoquinolin-2-ium-1-yl)-phenyl-methanone; 4-methylbenzenesulfonate

Systemtic Name: (2-azanyl-3,4-dihydroisoquinolin-2-ium-1-yl)-phenyl-methanone; 4-methylbenzenesulfonate Openeye Name: (2-amino-3,4-dihydroisoquinolin-2-ium-1-yl)-phenyl-methanone; 4-methylbenzenesulfonate CAS Name: (2-amino-3,4-dihydroisoquinolin-2-ium-1-yl)-phenylmethanone; 4-methylbenzenesulfonate IUPAC Name: (2-amino-3,4-dihydroisoquinolin-2-ium-1-yl)-phenylmethanone; 4-methylbenzenesulfonate Traditional Name: (2-amino-3,4-dihydroisoquinolin-2-ium-1-yl)-phenyl-methanone tosylate Formula: C23H22N2O4S MolecularWeight: 422.49678

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[N+](=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[N+](=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3)N

InChI

InChI=1S/C16H14N2O.C7H8O3S/c17-18-11-10-12-6-4-5-9-14(12)15(18)16(19)13-7-2-1-3-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H,10-11H2,(H-,17,19);2-5H,1H3,(H,8,9,10)