ethyl (3S)-1-[2-[(3-bromanyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(3-bromanyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(3-bromo-4-methyl-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(3-bromo-4-methyl-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H24BrN2O3+ MolecularWeight: 384.28806

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=CC(=C(C=C2)C)Br

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=CC(=C(C=C2)C)Br

InChI

InChI=1S/C17H23BrN2O3/c1-3-23-17(22)13-5-4-8-20(10-13)11-16(21)19-14-7-6-12(2)15(18)9-14/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1