(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzenesulfonic acid

Systemtic Name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzenesulfonic acid Openeye Name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzenesulfonic acid CAS Name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzenesulfonic acid IUPAC Name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzenesulfonic acid Traditional Name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; tosylic acid Formula: C19H23NO7S MolecularWeight: 409.45342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.COC1=C(C=C2CNC(CC2=C1)C(=O)O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.COC1=C(C=C2CN[C@@H](CC2=C1)C(=O)O)OC

InChI

InChI=1S/C12H15NO4.C7H8O3S/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1