3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid iodide

Systemtic Name: 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid iodide Openeye Name: 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propanoic acid iodide CAS Name: 3-[(2Z)-2-[(1-ethyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid iodide IUPAC Name: 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid iodide Traditional Name: 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propionic acid iodide Formula: C22H21IN2O2S MolecularWeight: 504.38381

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)CCC(=O)O.[I-]

Isomeric SMILES

CC[N+]1=C(C=CC2=CC=CC=C21)/C=C\3/N(C4=CC=CC=C4S3)CCC(=O)O.[I-]

InChI

InChI=1S/C22H20N2O2S.HI/c1-2-23-17(12-11-16-7-3-4-8-18(16)23)15-21-24(14-13-22(25)26)19-9-5-6-10-20(19)27-21;/h3-12,15H,2,13-14H2,1H3;1H