2-[1-(furan-3-ylmethyl)piperidin-1-ium-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 2-[1-(furan-3-ylmethyl)piperidin-1-ium-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 2-[1-(3-furylmethyl)piperidin-1-ium-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-hydroxy-2-oxo-acetate CAS Name: 2-[1-(3-furanylmethyl)-3-piperidin-1-iumyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-hydroxy-2-oxoacetate IUPAC Name: 2-[1-(furan-3-ylmethyl)piperidin-1-ium-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-hydroxy-2-oxoacetate Traditional Name: 2-[1-(3-furfuryl)piperidin-1-ium-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium dibinoxalate Formula: C25H32N2O11 MolecularWeight: 536.52838

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C[NH+](CCC2=C1)C3CCC[NH+](C3)CC4=COC=C4)OC.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O

Isomeric SMILES

COC1=C(C=C2C[NH+](CCC2=C1)C3CCC[NH+](C3)CC4=COC=C4)OC.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C21H28N2O3.2C2H2O4/c1-24-20-10-17-5-8-23(13-18(17)11-21(20)25-2)19-4-3-7-22(14-19)12-16-6-9-26-15-16;2*3-1(4)2(5)6/h6,9-11,15,19H,3-5,7-8,12-14H2,1-2H3;2*(H,3,4)(H,5,6)