ethyl (3S)-1-[2-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H24BrN2O5+ MolecularWeight: 428.29756

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=CC3=C(C=C2Br)OCCO3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=CC3=C(C=C2Br)OCCO3

InChI

InChI=1S/C18H23BrN2O5/c1-2-24-18(23)12-4-3-5-21(10-12)11-17(22)20-14-9-16-15(8-13(14)19)25-6-7-26-16/h8-9,12H,2-7,10-11H2,1H3,(H,20,22)/p+1/t12-/m0/s1