1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]azepan-1-ium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]azepan-1-ium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 2-hydroxy-2-oxo-acetate; 1-[1-[(3-nitrophenyl)methyl]-4-piperidyl]azepan-1-ium CAS Name: 2-hydroxy-2-oxoacetate; 1-[1-[(3-nitrophenyl)methyl]-4-piperidinyl]azepan-1-ium IUPAC Name: 2-hydroxy-2-oxoacetate; 1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]azepan-1-ium Traditional Name: 1-[1-(3-nitrobenzyl)-4-piperidyl]azepan-1-ium binoxalate Formula: C20H29N3O6 MolecularWeight: 407.46076

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O2.C2H2O4/c22-21(23)18-7-5-6-16(14-18)15-19-12-8-17(9-13-19)20-10-3-1-2-4-11-20;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13,15H2;(H,3,4)(H,5,6)