(2E)-5-chloranyl-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide

Systemtic Name: (2E)-5-chloranyl-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide Openeye Name: (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylene]-1,3-benzothiazole bromide CAS Name: (2E)-5-chloro-3-methyl-2-[(1-pentyl-4-quinolin-1-iumyl)methylidene]-1,3-benzothiazole bromide IUPAC Name: (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide Traditional Name: (2E)-2-[(1-amylquinolin-1-ium-4-yl)methylene]-5-chloro-3-methyl-1,3-benzothiazole bromide Formula: C23H24BrClN2S MolecularWeight: 475.87206

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[N+]1=CC=C(C2=CC=CC=C21)C=C3N(C4=C(S3)C=CC(=C4)Cl)C.[Br-]

Isomeric SMILES

CCCCC[N+]1=CC=C(C2=CC=CC=C21)/C=C/3\N(C4=C(S3)C=CC(=C4)Cl)C.[Br-]

InChI

InChI=1S/C23H24ClN2S.BrH/c1-3-4-7-13-26-14-12-17(19-8-5-6-9-20(19)26)15-23-25(2)21-16-18(24)10-11-22(21)27-23;/h5-6,8-12,14-16H,3-4,7,13H2,1-2H3;1H/q+1;/p-1