(3S)-1-[2-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(2,4-dimethylphenyl)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(2,4-dimethylphenyl)-2-keto-ethyl]piperidin-1-ium-3-carboxylate Formula: C16H21NO3 MolecularWeight: 275.34284

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21NO3/c1-11-5-6-14(12(2)8-11)15(18)10-17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1