(8R,8aS)-6-azanyl-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate

Systemtic Name: (8R,8aS)-6-azanyl-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate Openeye Name: (8R,8aS)-6-amino-7,7-dicyano-2-isopropyl-8-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate CAS Name: (8R,8aS)-6-amino-7,7-dicyano-8-[4-(methylthio)phenyl]-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate IUPAC Name: (8R,8aS)-6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate Traditional Name: (8R,8aS)-6-amino-7,7-dicyano-2-isopropyl-8-[4-(methylthio)phenyl]-2,3,8,8a-tetrahydro-1H-isoquinolin-2-ium-5-carboxylate Formula: C22H24N4O2S MolecularWeight: 408.51656

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CC=C2C(C1)C(C(C(=C2C(=O)[O-])N)(C#N)C#N)C3=CC=C(C=C3)SC

Isomeric SMILES

CC(C)[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=C2C(=O)[O-])N)(C#N)C#N)C3=CC=C(C=C3)SC

InChI

InChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17,19H,9-10,25H2,1-3H3,(H,27,28)/t17-,19+/m1/s1