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

Systemtic Name: 2-carboxy-2-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]azanium Openeye Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxo-butanoate; diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]ammonium CAS Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]ammonium IUPAC Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]azanium Traditional Name: 2-carboxy-4-hydroxy-4-keto-2-methylol-butyrate; diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]ammonium Formula: C22H33NO10 MolecularWeight: 471.49812

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]

Isomeric SMILES

CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]

InChI

InChI=1S/C16H25NO3.C6H8O7/c1-4-17(5-2)11-13-18-12-10-16(3)19-14-8-6-7-9-15(14)20-16;7-2-6(4(10)11,5(12)13)1-3(8)9/h6-9H,4-5,10-13H2,1-3H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)