2-[4-(2-phenylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]-1-piperidin-1-yl-ethanone

Systemtic Name: 2-[4-(2-phenylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]-1-piperidin-1-yl-ethanone Openeye Name: 2-[4-(2-phenylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]-1-(1-piperidyl)ethanone CAS Name: 2-[4-[oxo-[2-(phenylthio)-3-pyridinyl]methyl]-1-piperazin-1-iumyl]-1-(1-piperidinyl)ethanone IUPAC Name: 2-[4-(2-phenylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]-1-piperidin-1-ylethanone Traditional Name: 2-[4-[2-(phenylthio)nicotinoyl]piperazin-1-ium-1-yl]-1-piperidino-ethanone Formula: C23H29N4O2S+ MolecularWeight: 425.56696

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

Isomeric SMILES

C1CCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C23H28N4O2S/c28-21(26-12-5-2-6-13-26)18-25-14-16-27(17-15-25)23(29)20-10-7-11-24-22(20)30-19-8-3-1-4-9-19/h1,3-4,7-11H,2,5-6,12-18H2/p+1