2-azanyl-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-6-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-6-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]pyridin-1-ium-3,5-dicarbonitrile Formula: C20H20N5O3S+ MolecularWeight: 410.4695

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C(=O)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N)OC

InChI

InChI=1S/C20H19N5O3S/c1-27-16-6-12-3-4-25(10-15(12)7-17(16)28-2)18(26)11-29-20-14(9-22)5-13(8-21)19(23)24-20/h5-7H,3-4,10-11H2,1-2H3,(H2,23,24)/p+1