6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline; 2-oxidanyl-5-sulfo-benzoic acid

Systemtic Name: 6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline; 2-oxidanyl-5-sulfo-benzoic acid Openeye Name: 6,7-dimethoxy-2-methyl-1-[1-methyl-2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline; 2-hydroxy-5-sulfo-benzoic acid CAS Name: 6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline; 2-hydroxy-5-sulfobenzoic acid IUPAC Name: 6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline; 2-hydroxy-5-sulfobenzoic acid Traditional Name: 6,7-dimethoxy-2-methyl-1-[1-methyl-2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline; 2-hydroxy-5-sulfo-benzoic acid Formula: C28H32N2O10S MolecularWeight: 588.62608

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CCN2C)OC)OC.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O

Isomeric SMILES

CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CCN2C)OC)OC.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O

InChI

InChI=1S/C21H26N2O4.C7H6O6S/c1-14(11-15-5-7-17(8-6-15)23(24)25)21-18-13-20(27-4)19(26-3)12-16(18)9-10-22(21)2;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h5-8,12-14,21H,9-11H2,1-4H3;1-3,8H,(H,9,10)(H,11,12,13)