N-[2-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]quinolin-6-yl]ethanamide

Systemtic Name: N-[2-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]quinolin-6-yl]ethanamide Openeye Name: N-[2-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]-6-quinolyl]acetamide CAS Name: N-[2-[[(3S)-3-[[4-(methylthio)phenyl]-oxomethyl]-1-piperidin-1-iumyl]methyl]-6-quinolinyl]acetamide IUPAC Name: N-[2-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]quinolin-6-yl]acetamide Traditional Name: N-[2-[[(3S)-3-[4-(methylthio)benzoyl]piperidin-1-ium-1-yl]methyl]-6-quinolyl]acetamide Formula: C25H28N3O2S+ MolecularWeight: 434.57372

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)N=C(C=C2)C[NH+]3CCCC(C3)C(=O)C4=CC=C(C=C4)SC

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)N=C(C=C2)C[NH+]3CCC[C@@H](C3)C(=O)C4=CC=C(C=C4)SC

InChI

InChI=1S/C25H27N3O2S/c1-17(29)26-21-9-12-24-19(14-21)5-8-22(27-24)16-28-13-3-4-20(15-28)25(30)18-6-10-23(31-2)11-7-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,26,29)/p+1/t20-/m0/s1