3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzothiazole tosylate Formula: C31H34N2O3S3 MolecularWeight: 578.80826

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC(=C4)C)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC(=C4)C)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C24H27N2S2.C7H8O3S/c1-6-25-19-12-16(3)8-10-21(19)27-23(25)14-18(5)15-24-26(7-2)20-13-17(4)9-11-22(20)28-24;1-6-2-4-7(5-3-6)11(8,9)10/h8-15H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1