(2R)-3-(4-methyl-3-nitro-phenyl)-3-oxidanylidene-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate

Systemtic Name: (2R)-3-(4-methyl-3-nitro-phenyl)-3-oxidanylidene-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate Openeye Name: (2R)-N-allyl-3-(4-methyl-3-nitro-phenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate CAS Name: (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate IUPAC Name: (2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate Traditional Name: (2R)-N-allyl-3-keto-3-(4-methyl-3-nitro-phenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)thiopropionimidate Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C(=NCC=C)[S-])[N+]2=CC3=C(CCCC3)C=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C(=NCC=C)[S-])[N+]2=CC3=C(CCCC3)C=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O3S/c1-3-11-23-22(29)20(24-12-10-16-6-4-5-7-18(16)14-24)21(26)17-9-8-15(2)19(13-17)25(27)28/h3,8-10,12-14,20H,1,4-7,11H2,2H3/t20-/m1/s1