ethyl (3S)-1-[(2S)-1-[[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-[[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-[[2-(2,6-dimethylanilino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-[[2-(2,6-dimethylanilino)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H32N3O4+ MolecularWeight: 390.49648

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C(C)C(=O)NCC(=O)NC2=C(C=CC=C2C)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)NCC(=O)NC2=C(C=CC=C2C)C

InChI

InChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-7-11-24(13-17)16(4)20(26)22-12-18(25)23-19-14(2)8-6-9-15(19)3/h6,8-9,16-17H,5,7,10-13H2,1-4H3,(H,22,26)(H,23,25)/p+1/t16-,17-/m0/s1