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

Systemtic Name: 2-carboxy-2-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; diethyl-[2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]azanium Openeye Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxo-butanoate; diethyl-[2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]ammonium CAS Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]ammonium IUPAC Name: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]azanium Traditional Name: 2-carboxy-4-hydroxy-4-keto-2-methylol-butyrate; diethyl-[2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]ammonium Formula: C27H35NO10 MolecularWeight: 533.5675

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]

Isomeric SMILES

CC[NH+](CC)CCOCCC1(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CO)(C(=O)O)C(=O)[O-]

InChI

InChI=1S/C21H27NO3.C6H8O7/c1-3-22(4-2)15-17-23-16-14-21(18-10-6-5-7-11-18)24-19-12-8-9-13-20(19)25-21;7-2-6(4(10)11,5(12)13)1-3(8)9/h5-13H,3-4,14-17H2,1-2H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)