(3S)-1-[2-[(2-chloranyl-4,6-dimethyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-[(2-chloranyl-4,6-dimethyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(2-chloro-4,6-dimethyl-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(2-chloro-4,6-dimethyl-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylate Formula: C16H21ClN2O3 MolecularWeight: 324.80254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)Cl)NC(=O)C[NH+]2CCCC(C2)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C(=C1)Cl)NC(=O)C[NH+]2CCC[C@@H](C2)C(=O)[O-])C

InChI

InChI=1S/C16H21ClN2O3/c1-10-6-11(2)15(13(17)7-10)18-14(20)9-19-5-3-4-12(8-19)16(21)22/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1