(2Z)-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylidene]-3-ethyl-1,3-benzothiazole iodide

Systemtic Name: (2Z)-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylidene]-3-ethyl-1,3-benzothiazole iodide Openeye Name: (2Z)-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylene]-3-ethyl-1,3-benzothiazole iodide CAS Name: (2Z)-2-[(1-butyl-2,6-dimethyl-4-pyridin-1-iumyl)methylidene]-3-ethyl-1,3-benzothiazole iodide IUPAC Name: (2Z)-2-[(1-butyl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-ethyl-1,3-benzothiazole iodide Traditional Name: (2Z)-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylene]-3-ethyl-1,3-benzothiazole iodide Formula: C21H27IN2S MolecularWeight: 466.42195

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C=C(C=C1C)C=C2N(C3=CC=CC=C3S2)CC)C.[I-]

Isomeric SMILES

CCCC[N+]1=C(C=C(C=C1C)/C=C\2/N(C3=CC=CC=C3S2)CC)C.[I-]

InChI

InChI=1S/C21H27N2S.HI/c1-5-7-12-23-16(3)13-18(14-17(23)4)15-21-22(6-2)19-10-8-9-11-20(19)24-21;/h8-11,13-15H,5-7,12H2,1-4H3;1H/q+1;/p-1