N-(phenylmethyl)-2-[4-(2-phenylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(phenylmethyl)-2-[4-(2-phenylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: N-benzyl-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]acetamide CAS Name: 2-[4-[oxo-[2-(phenylthio)-3-pyridinyl]methyl]-1-piperazin-1-iumyl]-N-(phenylmethyl)acetamide IUPAC Name: N-benzyl-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-benzyl-2-[4-[2-(phenylthio)nicotinoyl]piperazin-1-ium-1-yl]acetamide Formula: C25H27N4O2S+ MolecularWeight: 447.57248

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCC2=CC=CC=C2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NCC2=CC=CC=C2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C25H26N4O2S/c30-23(27-18-20-8-3-1-4-9-20)19-28-14-16-29(17-15-28)25(31)22-12-7-13-26-24(22)32-21-10-5-2-6-11-21/h1-13H,14-19H2,(H,27,30)/p+1