3-Ethyl-2-[(E)-{3-[(Z)-(3-Ethyl-6-Methyl-1,3-Benzothiazol-2(3H)-Ylidene)Methyl]-5,5-Dimethyl-2-Cyclohexen-1-Ylidene}Methyl]-6-Methyl-1,3-Benzothiazol-3-Ium 4-Methylbenzenesulfonate
[CAS# 189298-36-0]

Identification

• Name: 3-Ethyl-2-[(E)-{3-[(Z)-(3-Ethyl-6-Methyl-1,3-Benzothiazol-2(3H)-Ylidene)Methyl]-5,5-Dimethyl-2-Cyclohexen-1-Ylidene}Methyl]-6-Methyl-1,3-Benzothiazol-3-Ium 4-Methylbenzenesulfonate
• Synonyms: 3-ETHYL-2-[(3-([3-ETHYL-6-METHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]METHYL)-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE)METHYL]-6-METHYL-1,3-BENZOTHIAZOL-3-IUM 4-METHYLBENZENESULFONATE; 3-ethyl-2-[(3-{[3-ethyl-6-methyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate; Benzothiazolium, 3-ethyl-2-[[3-[(3-ethyl-6-methyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-6-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI)
• Molecular Formula: C₃₇H₄₂N₂O₃S₃
• Molecular Weight: 658.94
• CAS Registry Number: 189298-36-0
• SMILES: CC[n+]1c2ccc(cc2sc1C=C3CC(CC(=C3)C=C4N(c5ccc(cc5S4)C)CC)(C)C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: 1S/C30H35N2S2.C7H8O3S/c1-7-31-24-11-9-20(3)13-26(24)33-28(31)16-22-15-23(19-30(5,6)18-22)17-29-32(8-2)25-12-10-21(4)14-27(25)34-29;1-6-2-4-7(5-3-6)11(8,9)10/h9-17H,7-8,18-19H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: YEFJTUFOJRZSPE-UHFFFAOYSA-M

Properties

• Refractive index: (Cal.)