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

Systemtic Name: ethyl (3S)-1-[3-[(4-bromanyl-3-methyl-phenyl)amino]-3-oxidanylidene-propyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[3-(4-bromo-3-methyl-anilino)-3-oxo-propyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[3-(4-bromo-3-methyl-anilino)-3-keto-propyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H26BrN2O3+ MolecularWeight: 398.31464

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1