tert-butyl (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-2-ium-2-carboxylate; tris(fluoranyl)methanesulfonate

Systemtic Name: tert-butyl (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-2-ium-2-carboxylate; tris(fluoranyl)methanesulfonate Openeye Name: tert-butyl (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-2-ium-2-carboxylate; trifluoromethanesulfonate CAS Name: (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-2-ium-2-carboxylic acid tert-butyl ester; trifluoromethanesulfonate IUPAC Name: tert-butyl (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-2-ium-2-carboxylate; trifluoromethanesulfonate Traditional Name: (1S)-6,7-dimethoxy-1-veratryl-1,4-dihydroisoquinolin-2-ium-2-carboxylic acid tert-butyl ester triflate Formula: C26H32F3NO9S MolecularWeight: 591.59379

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1=CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1=CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C25H32NO6.CHF3O3S/c1-25(2,3)32-24(27)26-11-10-17-14-22(30-6)23(31-7)15-18(17)19(26)12-16-8-9-20(28-4)21(13-16)29-5;2-1(3,4)8(5,6)7/h8-9,11,13-15,19H,10,12H2,1-7H3;(H,5,6,7)/q+1;/p-1/t19-;/m0./s1