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

Systemtic Name: 2-oxidanyl-2-oxidanylidene-ethanoate; 1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl]azepan-1-ium Openeye Name: 2-hydroxy-2-oxo-acetate; 1-[1-[(2,3,4-trimethoxyphenyl)methyl]-4-piperidyl]azepan-1-ium CAS Name: 2-hydroxy-2-oxoacetate; 1-[1-[(2,3,4-trimethoxyphenyl)methyl]-4-piperidinyl]azepan-1-ium IUPAC Name: 2-hydroxy-2-oxoacetate; 1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl]azepan-1-ium Traditional Name: 1-[1-(2,3,4-trimethoxybenzyl)-4-piperidyl]azepan-1-ium binoxalate Formula: C23H36N2O7 MolecularWeight: 452.54114

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)CN2CCC(CC2)[NH+]3CCCCCC3)OC)OC.C(=O)(C(=O)[O-])O

Isomeric SMILES

COC1=C(C(=C(C=C1)CN2CCC(CC2)[NH+]3CCCCCC3)OC)OC.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C21H34N2O3.C2H2O4/c1-24-19-9-8-17(20(25-2)21(19)26-3)16-22-14-10-18(11-15-22)23-12-6-4-5-7-13-23;3-1(4)2(5)6/h8-9,18H,4-7,10-16H2,1-3H3;(H,3,4)(H,5,6)