azepan-1-yl-[1-[(5-bromanyl-2-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: azepan-1-yl-[1-[(5-bromanyl-2-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: azepan-1-yl-[1-[(5-bromo-2-hydroxy-phenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-hydroxy-2-oxo-acetate CAS Name: 1-azepanyl-[1-[(5-bromo-2-hydroxyphenyl)methyl]-3-piperidin-1-iumyl]methanone; 2-hydroxy-2-oxoacetate IUPAC Name: azepan-1-yl-[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-1-ium-3-yl]methanone; 2-hydroxy-2-oxoacetate Traditional Name: azepan-1-yl-[1-(5-bromo-2-hydroxy-benzyl)piperidin-1-ium-3-yl]methanone binoxalate Formula: C21H29BrN2O6 MolecularWeight: 485.36876

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CCC[NH+](C2)CC3=C(C=CC(=C3)Br)O.C(=O)(C(=O)[O-])O

Isomeric SMILES

C1CCCN(CC1)C(=O)C2CCC[NH+](C2)CC3=C(C=CC(=C3)Br)O.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C19H27BrN2O2.C2H2O4/c20-17-7-8-18(23)16(12-17)14-21-9-5-6-15(13-21)19(24)22-10-3-1-2-4-11-22;3-1(4)2(5)6/h7-8,12,15,23H,1-6,9-11,13-14H2;(H,3,4)(H,5,6)