N-ethyl-3-(4-methyl-3-nitro-phenyl)-3-oxidanylidene-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide

Systemtic Name: N-ethyl-3-(4-methyl-3-nitro-phenyl)-3-oxidanylidene-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide Openeye Name: N-ethyl-3-(4-methyl-3-nitro-phenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide CAS Name: N-ethyl-3-(4-methyl-3-nitrophenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide IUPAC Name: N-ethyl-3-(4-methyl-3-nitrophenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide Traditional Name: N-ethyl-3-keto-3-(4-methyl-3-nitro-phenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)thiopropionamide Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=S)C(C(=O)C1=CC(=C(C=C1)C)[N+](=O)[O-])[N+]2=CC3=C(CCCC3)C=C2

Isomeric SMILES

CCNC(=S)C(C(=O)C1=CC(=C(C=C1)C)[N+](=O)[O-])[N+]2=CC3=C(CCCC3)C=C2

InChI

InChI=1S/C21H23N3O3S/c1-3-22-21(28)19(23-11-10-15-6-4-5-7-17(15)13-23)20(25)16-9-8-14(2)18(12-16)24(26)27/h8-13,19H,3-7H2,1-2H3/p+1