5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridine-2-thiolate

Systemtic Name: 5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridine-2-thiolate Openeye Name: 5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridine-2-thiolate CAS Name: 5-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]-2-pyridinethiolate IUPAC Name: 5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridine-2-thiolate Traditional Name: 5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridine-2-thiolate Formula: C16H19N3O2S2 MolecularWeight: 349.47096

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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)[S-]

Isomeric SMILES

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

InChI

InChI=1S/C16H19N3O2S2/c20-23(21,15-6-7-16(22)17-12-15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,17,22)