2-[5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridin-2-yl]sulfanylethanenitrile

Systemtic Name: 2-[5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridin-2-yl]sulfanylethanenitrile Openeye Name: 2-[[5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]acetonitrile CAS Name: 2-[[5-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]-2-pyridinyl]thio]acetonitrile IUPAC Name: 2-[5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylacetonitrile Traditional Name: 2-[[5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]acetonitrile Formula: C18H21N4O2S2+ MolecularWeight: 389.51494

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)S(=O)(=O)C3=CN=C(C=C3)SCC#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)S(=O)(=O)C3=CN=C(C=C3)SCC#N

InChI

InChI=1S/C18H20N4O2S2/c19-8-13-25-18-7-6-17(14-20-18)26(23,24)22-11-9-21(10-12-22)15-16-4-2-1-3-5-16/h1-7,14H,9-13,15H2/p+1