N-[2-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]quinolin-5-yl]ethanamide

Systemtic Name: N-[2-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]quinolin-5-yl]ethanamide Openeye Name: N-[2-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]-5-quinolyl]acetamide CAS Name: N-[2-[[(3S)-3-[[4-(methylthio)phenyl]-oxomethyl]-1-piperidin-1-iumyl]methyl]-5-quinolinyl]acetamide IUPAC Name: N-[2-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]quinolin-5-yl]acetamide Traditional Name: N-[2-[[(3S)-3-[4-(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=C(C=C4)SC

Isomeric SMILES

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

InChI

InChI=1S/C25H27N3O2S/c1-17(29)26-23-6-3-7-24-22(23)13-10-20(27-24)16-28-14-4-5-19(15-28)25(30)18-8-11-21(31-2)12-9-18/h3,6-13,19H,4-5,14-16H2,1-2H3,(H,26,29)/p+1/t19-/m0/s1