(3S)-1-[(1S)-2-[(4-methylphenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[(1S)-2-[(4-methylphenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenyl-ethyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[(1S)-2-keto-1-phenyl-2-(p-toluidino)ethyl]piperidin-1-ium-3-carboxamide Formula: C21H26N3O2+ MolecularWeight: 352.45004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)[NH+]3CCCC(C3)C(=O)N

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O2/c1-15-9-11-18(12-10-15)23-21(26)19(16-6-3-2-4-7-16)24-13-5-8-17(14-24)20(22)25/h2-4,6-7,9-12,17,19H,5,8,13-14H2,1H3,(H2,22,25)(H,23,26)/p+1/t17-,19-/m0/s1