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

Systemtic Name: (2Z)-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylidene]-3-(phenylmethyl)-1,3-benzothiazole Openeye Name: (2Z)-3-benzyl-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylene]-1,3-benzothiazole CAS Name: (2Z)-2-[(1-butyl-2,6-dimethyl-4-pyridin-1-iumyl)methylidene]-3-(phenylmethyl)-1,3-benzothiazole IUPAC Name: (2Z)-3-benzyl-2-[(1-butyl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole Traditional Name: (2Z)-3-benzyl-2-[(1-butyl-2,6-dimethyl-pyridin-1-ium-4-yl)methylene]-1,3-benzothiazole Formula: C26H29N2S+ MolecularWeight: 401.58686

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C=C(C=C1C)C=C2N(C3=CC=CC=C3S2)CC4=CC=CC=C4)C

Isomeric SMILES

CCCC[N+]1=C(C=C(C=C1C)/C=C\2/N(C3=CC=CC=C3S2)CC4=CC=CC=C4)C

InChI

InChI=1S/C26H29N2S/c1-4-5-15-27-20(2)16-23(17-21(27)3)18-26-28(19-22-11-7-6-8-12-22)24-13-9-10-14-25(24)29-26/h6-14,16-18H,4-5,15,19H2,1-3H3/q+1