1-morpholin-4-yl-3-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 1-morpholin-4-yl-3-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 1-morpholino-3-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 1-(4-morpholinyl)-3-[[2-(4-nitrophenyl)-2-oxoethyl]thio]-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 1-morpholin-4-yl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-1-morpholino-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C22H23N4O4S+ MolecularWeight: 439.50742

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C([NH+]=C(C(=C2C1)C#N)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N4CCOCC4

Isomeric SMILES

C1CCC2=C([NH+]=C(C(=C2C1)C#N)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N4CCOCC4

InChI

InChI=1S/C22H22N4O4S/c23-13-19-17-3-1-2-4-18(17)21(25-9-11-30-12-10-25)24-22(19)31-14-20(27)15-5-7-16(8-6-15)26(28)29/h5-8H,1-4,9-12,14H2/p+1