(2E)-3-heptyl-2-[(1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole

Systemtic Name: (2E)-3-heptyl-2-[(1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole Openeye Name: (2E)-3-heptyl-2-[(1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)methylene]-1,3-benzothiazole CAS Name: (2E)-3-heptyl-2-[(1-methyl-5-phenyl-2-pyrimidin-1-iumyl)methylidene]-1,3-benzothiazole IUPAC Name: (2E)-3-heptyl-2-[(1-methyl-5-phenylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole Traditional Name: (2E)-3-heptyl-2-[(1-methyl-5-phenyl-pyrimidin-1-ium-2-yl)methylene]-1,3-benzothiazole Formula: C26H30N3S+ MolecularWeight: 416.6015

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C2=CC=CC=C2SC1=CC3=NC=C(C=[N+]3C)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCN\1C2=CC=CC=C2S/C1=C/C3=NC=C(C=[N+]3C)C4=CC=CC=C4

InChI

InChI=1S/C26H30N3S/c1-3-4-5-6-12-17-29-23-15-10-11-16-24(23)30-26(29)18-25-27-19-22(20-28(25)2)21-13-8-7-9-14-21/h7-11,13-16,18-20H,3-6,12,17H2,1-2H3/q+1