2-[1-(carboxymethyl)-2-octyl-imidazol-1-ium-1-yl]propanoic acid; 2-(trimethylazaniumyl)ethanoate

Systemtic Name: 2-[1-(carboxymethyl)-2-octyl-imidazol-1-ium-1-yl]propanoic acid; 2-(trimethylazaniumyl)ethanoate Openeye Name: 2-[1-(carboxymethyl)-2-octyl-imidazol-1-ium-1-yl]propanoic acid; 2-(trimethylammonio)acetate CAS Name: 2-[1-(carboxymethyl)-2-octyl-1-imidazol-1-iumyl]propanoic acid; 2-(trimethylammonio)acetate IUPAC Name: 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid; 2-(trimethylazaniumyl)acetate Traditional Name: 2-[1-(carboxymethyl)-2-octyl-imidazol-1-ium-1-yl]propionic acid; 2-(trimethylammonio)acetate Formula: C21H38N3O6+ MolecularWeight: 428.54292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)C(=O)O.C[N+](C)(C)CC(=O)[O-]

Isomeric SMILES

CCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)C(=O)O.C[N+](C)(C)CC(=O)[O-]

InChI

InChI=1S/C16H26N2O4.C5H11NO2/c1-3-4-5-6-7-8-9-14-17-10-11-18(14,12-15(19)20)13(2)16(21)22;1-6(2,3)4-5(7)8/h10-11,13H,3-9,12H2,1-2H3,(H-,19,20,21,22);4H2,1-3H3/p+1