2-[[5-[3-(4-butoxyphenyl)-1-oxidanyl-propyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethyl-azanium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 2-[[5-[3-(4-butoxyphenyl)-1-oxidanyl-propyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethyl-azanium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 2-[5-[3-(4-butoxyphenyl)-1-hydroxy-propyl]-4,7-dimethoxy-benzofuran-6-yl]oxyethyl-dimethyl-ammonium; 2-hydroxy-2-oxo-acetate CAS Name: 2-[[5-[3-(4-butoxyphenyl)-1-hydroxypropyl]-4,7-dimethoxy-6-benzofuranyl]oxy]ethyl-dimethylammonium; 2-hydroxy-2-oxoacetate IUPAC Name: 2-[[5-[3-(4-butoxyphenyl)-1-hydroxypropyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium; 2-hydroxy-2-oxoacetate Traditional Name: 2-[5-[3-(4-butoxyphenyl)-1-hydroxy-propyl]-4,7-dimethoxy-benzofuran-6-yl]oxyethyl-dimethyl-ammonium binoxalate Formula: C29H39NO10 MolecularWeight: 561.62066

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCC[NH+](C)C)OC)OC=C3)OC)O.C(=O)(C(=O)[O-])O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCC[NH+](C)C)OC)OC=C3)OC)O.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C27H37NO6.C2H2O4/c1-6-7-16-32-20-11-8-19(9-12-20)10-13-22(29)23-24(30-4)21-14-17-33-25(21)27(31-5)26(23)34-18-15-28(2)3;3-1(4)2(5)6/h8-9,11-12,14,17,22,29H,6-7,10,13,15-16,18H2,1-5H3;(H,3,4)(H,5,6)