(8S,8aR)-6-azanylidene-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

Systemtic Name: (8S,8aR)-6-azanylidene-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile Openeye Name: (8S,8aR)-6-imino-2-isopropyl-8-(4-methylsulfanylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile CAS Name: (8S,8aR)-6-imino-8-[4-(methylthio)phenyl]-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile IUPAC Name: (8S,8aR)-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile Traditional Name: (8S,8aR)-6-imino-2-isopropyl-8-[4-(methylthio)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile Formula: C22H24N5S+ MolecularWeight: 390.52446

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C22H23N5S/c1-14(2)27-9-8-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)15-4-6-16(28-3)7-5-15/h4-8,14,18-20,26H,9,11H2,1-3H3/p+1/t18?,19-,20+/m0/s1