2-carboxy-2-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; 2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-azanium

Systemtic Name: 2-carboxy-2-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; 2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-azanium Openeye Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxo-butanoate; 2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-ammonium CAS Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate; 2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethylammonium IUPAC Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate; 2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethylazanium Traditional Name: 2-carboxy-4-hydroxy-4-keto-2-methylol-butyrate; 2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-ammonium Formula: C23H35NO10 MolecularWeight: 485.5247

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCOCCC1(OC2=C(O1)C=C(C=C2)C)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]

Isomeric SMILES

CC[NH+](CC)CCOCCC1(OC2=C(O1)C=C(C=C2)C)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]

InChI

InChI=1S/C17H27NO3.C6H8O7/c1-5-18(6-2)10-12-19-11-9-17(4)20-15-8-7-14(3)13-16(15)21-17;7-2-6(4(10)11,5(12)13)1-3(8)9/h7-8,13H,5-6,9-12H2,1-4H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)