(3S)-N-[3-(3-methylphenyl)phenyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-N-[3-(3-methylphenyl)phenyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-N-[3-(m-tolyl)phenyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-N-[3-(3-methylphenyl)phenyl]-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-N-[3-(3-methylphenyl)phenyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-N-[3-(m-tolyl)phenyl]-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxamide Formula: C28H30N5O+ MolecularWeight: 452.5707

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)C3CCC[NH+](C3)CC4=CC=CN4C5=NC=CC=N5

Isomeric SMILES

CC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)[C@H]3CCC[NH+](C3)CC4=CC=CN4C5=NC=CC=N5

InChI

InChI=1S/C28H29N5O/c1-21-7-2-8-22(17-21)23-9-3-11-25(18-23)31-27(34)24-10-4-15-32(19-24)20-26-12-5-16-33(26)28-29-13-6-14-30-28/h2-3,5-9,11-14,16-18,24H,4,10,15,19-20H2,1H3,(H,31,34)/p+1/t24-/m0/s1