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

Systemtic Name: 3-carboxy-3-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; 2-[2-(5-chloranyl-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-azanium Openeye Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxo-butanoate; 2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-ammonium CAS Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; 2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethylammonium IUPAC Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; 2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethylazanium Traditional Name: 3-carboxy-4-hydroxy-4-keto-3-methylol-butyrate; 2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethyl-ammonium Formula: C22H32ClNO10 MolecularWeight: 505.94318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C16H24ClNO3.C6H8O7/c1-4-18(5-2)9-11-19-10-8-16(3)20-14-7-6-13(17)12-15(14)21-16;7-2-6(4(10)11,5(12)13)1-3(8)9/h6-7,12H,4-5,8-11H2,1-3H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)