N-[2-[[[(3R)-1-methylpiperidin-1-ium-3-yl]methyl-phenethyl-amino]methyl]quinolin-6-yl]ethanamide

Systemtic Name: N-[2-[[[(3R)-1-methylpiperidin-1-ium-3-yl]methyl-phenethyl-amino]methyl]quinolin-6-yl]ethanamide Openeye Name: N-[2-[[[(3R)-1-methylpiperidin-1-ium-3-yl]methyl-phenethyl-amino]methyl]-6-quinolyl]acetamide CAS Name: N-[2-[[[(3R)-1-methyl-3-piperidin-1-iumyl]methyl-phenethylamino]methyl]-6-quinolinyl]acetamide IUPAC Name: N-[2-[[[(3R)-1-methylpiperidin-1-ium-3-yl]methyl-phenethylamino]methyl]quinolin-6-yl]acetamide Traditional Name: N-[2-[[[(3R)-1-methylpiperidin-1-ium-3-yl]methyl-phenethyl-amino]methyl]-6-quinolyl]acetamide Formula: C27H35N4O+ MolecularWeight: 431.593

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)N=C(C=C2)CN(CCC3=CC=CC=C3)CC4CCC[NH+](C4)C

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)N=C(C=C2)CN(CCC3=CC=CC=C3)C[C@H]4CCC[NH+](C4)C

InChI

InChI=1S/C27H34N4O/c1-21(32)28-25-12-13-27-24(17-25)10-11-26(29-27)20-31(16-14-22-7-4-3-5-8-22)19-23-9-6-15-30(2)18-23/h3-5,7-8,10-13,17,23H,6,9,14-16,18-20H2,1-2H3,(H,28,32)/p+1/t23-/m0/s1