3-[2-carboxyethyl-[4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]amino]propanoic acid

Systemtic Name: 3-[2-carboxyethyl-[4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]amino]propanoic acid Openeye Name: 3-[N-(2-carboxyethyl)-4-[2-(1-ethylquinolin-1-ium-2-yl)vinyl]anilino]propanoic acid CAS Name: 3-[N-(2-carboxyethyl)-4-[2-(1-ethyl-2-quinolin-1-iumyl)ethenyl]anilino]propanoic acid IUPAC Name: 3-[N-(2-carboxyethyl)-4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]anilino]propanoic acid Traditional Name: 3-[N-(2-carboxyethyl)-4-[2-(1-ethylquinolin-1-ium-2-yl)vinyl]anilino]propionic acid Formula: C25H27N2O4+ MolecularWeight: 419.49288

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O

Isomeric SMILES

CC[N+]1=C(C=CC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C25H26N2O4/c1-2-27-22(14-10-20-5-3-4-6-23(20)27)13-9-19-7-11-21(12-8-19)26(17-15-24(28)29)18-16-25(30)31/h3-14H,2,15-18H2,1H3,(H-,28,29,30,31)/p+1