2-[[4-(azepan-1-ium-1-yl)piperidin-1-yl]methyl]-4-bromanyl-phenol; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 2-[[4-(azepan-1-ium-1-yl)piperidin-1-yl]methyl]-4-bromanyl-phenol; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 2-[[4-(azepan-1-ium-1-yl)-1-piperidyl]methyl]-4-bromo-phenol; 2-hydroxy-2-oxo-acetate CAS Name: 2-[[4-(1-azepan-1-iumyl)-1-piperidinyl]methyl]-4-bromophenol; 2-hydroxy-2-oxoacetate IUPAC Name: 2-[[4-(azepan-1-ium-1-yl)piperidin-1-yl]methyl]-4-bromophenol; 2-hydroxy-2-oxoacetate Traditional Name: 2-[[4-(azepan-1-ium-1-yl)piperidino]methyl]-4-bromo-phenol binoxalate Formula: C20H29BrN2O5 MolecularWeight: 457.35866

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C2CCN(CC2)CC3=C(C=CC(=C3)Br)O.C(=O)(C(=O)[O-])O

Isomeric SMILES

C1CCC[NH+](CC1)C2CCN(CC2)CC3=C(C=CC(=C3)Br)O.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C18H27BrN2O.C2H2O4/c19-16-5-6-18(22)15(13-16)14-20-11-7-17(8-12-20)21-9-3-1-2-4-10-21;3-1(4)2(5)6/h5-6,13,17,22H,1-4,7-12,14H2;(H,3,4)(H,5,6)