N-[2-[[(3S)-3-(2-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]quinolin-5-yl]ethanamide

Systemtic Name: N-[2-[[(3S)-3-(2-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]quinolin-5-yl]ethanamide Openeye Name: N-[2-[[(3S)-3-(2-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]-5-quinolyl]acetamide CAS Name: N-[2-[[(3S)-3-[[2-(methylthio)phenyl]-oxomethyl]-1-piperidin-1-iumyl]methyl]-5-quinolinyl]acetamide IUPAC Name: N-[2-[[(3S)-3-(2-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]quinolin-5-yl]acetamide Traditional Name: N-[2-[[(3S)-3-[2-(methylthio)benzoyl]piperidin-1-ium-1-yl]methyl]-5-quinolyl]acetamide Formula: C25H28N3O2S+ MolecularWeight: 434.57372

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=CC2=C1C=CC(=N2)C[NH+]3CCCC(C3)C(=O)C4=CC=CC=C4SC

Isomeric SMILES

CC(=O)NC1=CC=CC2=C1C=CC(=N2)C[NH+]3CCC[C@@H](C3)C(=O)C4=CC=CC=C4SC

InChI

InChI=1S/C25H27N3O2S/c1-17(29)26-22-9-5-10-23-20(22)13-12-19(27-23)16-28-14-6-7-18(15-28)25(30)21-8-3-4-11-24(21)31-2/h3-5,8-13,18H,6-7,14-16H2,1-2H3,(H,26,29)/p+1/t18-/m0/s1