3-[2-carboxyethyl-[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]amino]propanoic acid iodide

Systemtic Name: 3-[2-carboxyethyl-[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]amino]propanoic acid iodide Openeye Name: 3-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid iodide CAS Name: 3-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid iodide IUPAC Name: 3-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid iodide Traditional Name: 3-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid iodide Formula: C23H25IN2O4S MolecularWeight: 552.42507

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-]

InChI

InChI=1S/C23H24N2O4S.HI/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29;/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29);1H