(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[4-(2-methyl-1-imidazolyl)phenyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-(coumaran-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidin-1-ium-3-carboxamide Formula: C25H29N4O2+ MolecularWeight: 417.52336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CN1C2=CC=C(C=C2)NC(=O)C3CCC[NH+](C3)CC4=CC5=C(C=C4)OCC5

Isomeric SMILES

CC1=NC=CN1C2=CC=C(C=C2)NC(=O)[C@H]3CCC[NH+](C3)CC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C25H28N4O2/c1-18-26-11-13-29(18)23-7-5-22(6-8-23)27-25(30)21-3-2-12-28(17-21)16-19-4-9-24-20(15-19)10-14-31-24/h4-9,11,13,15,21H,2-3,10,12,14,16-17H2,1H3,(H,27,30)/p+1/t21-/m0/s1