3-(3-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate

Systemtic Name: 3-(3-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate Openeye Name: N-allyl-3-(3-nitrophenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate CAS Name: 3-(3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate IUPAC Name: 3-(3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate Traditional Name: N-allyl-3-keto-3-(3-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)thiopropionimidate Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O3S/c1-2-11-22-21(28)19(20(25)16-8-5-9-18(13-16)24(26)27)23-12-10-15-6-3-4-7-17(15)14-23/h2,5,8-10,12-14,19H,1,3-4,6-7,11H2