2-[2-[4-(3-cyanopyridin-1-ium-2-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoate

Systemtic Name: 2-[2-[4-(3-cyanopyridin-1-ium-2-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoate Openeye Name: 2-[2-[4-(3-cyanopyridin-1-ium-2-yl)piperazin-1-yl]-2-oxo-ethyl]sulfanylacetate CAS Name: 2-[[2-[4-(3-cyano-2-pyridin-1-iumyl)-1-piperazinyl]-2-oxoethyl]thio]acetate IUPAC Name: 2-[2-[4-(3-cyanopyridin-1-ium-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetate Traditional Name: 2-[[2-[4-(3-cyanopyridin-1-ium-2-yl)piperazino]-2-keto-ethyl]thio]acetate Formula: C14H16N4O3S MolecularWeight: 320.36684

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=CC=[NH+]2)C#N)C(=O)CSCC(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=C(C=CC=[NH+]2)C#N)C(=O)CSCC(=O)[O-]

InChI

InChI=1S/C14H16N4O3S/c15-8-11-2-1-3-16-14(11)18-6-4-17(5-7-18)12(19)9-22-10-13(20)21/h1-3H,4-7,9-10H2,(H,20,21)