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

Systemtic Name: 6,7-dimethoxy-2-[1-(pyridin-1-ium-4-ylmethyl)piperidin-1-ium-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 6,7-dimethoxy-2-[1-(pyridin-1-ium-4-ylmethyl)piperidin-1-ium-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-hydroxy-2-oxo-acetate CAS Name: 6,7-dimethoxy-2-[1-(4-pyridin-1-iumylmethyl)-3-piperidin-1-iumyl]-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-hydroxy-2-oxoacetate IUPAC Name: 6,7-dimethoxy-2-[1-(pyridin-1-ium-4-ylmethyl)piperidin-1-ium-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium; 2-hydroxy-2-oxoacetate Traditional Name: 6,7-dimethoxy-2-[1-(pyridin-1-ium-4-ylmethyl)piperidin-1-ium-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium tribinoxalate Formula: C28H35N3O14 MolecularWeight: 637.5892

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C22H29N3O2.3C2H2O4/c1-26-21-12-18-7-11-25(15-19(18)13-22(21)27-2)20-4-3-10-24(16-20)14-17-5-8-23-9-6-17;3*3-1(4)2(5)6/h5-6,8-9,12-13,20H,3-4,7,10-11,14-16H2,1-2H3;3*(H,3,4)(H,5,6)