3-Ethyl-2-[(E)-{3-[(Z)-(3-Ethyl-1,3-Benzothiazol-2(3H)-Ylidene)Methyl]-5,5-Dimethyl-2-Cyclohexen-1-Ylidene}Methyl]-5-Methoxy-1,3-Benzothiazol-3-Ium 4-Methylbenzenesulfonate
[CAS# 104434-09-5]

Identification

• Name: 3-Ethyl-2-[(E)-{3-[(Z)-(3-Ethyl-1,3-Benzothiazol-2(3H)-Ylidene)Methyl]-5,5-Dimethyl-2-Cyclohexen-1-Ylidene}Methyl]-5-Methoxy-1,3-Benzothiazol-3-Ium 4-Methylbenzenesulfonate
• Synonyms: 3-ethyl-2-[(3-{[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate; Benzothiazolium, 3-ethyl-2-[[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-5-methoxy-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI)
• Molecular Formula: C₃₆H₄₀N₂O₄S₃
• Molecular Weight: 660.91
• CAS Registry Number: 104434-09-5
• SMILES: CC[n+]1c2cc(ccc2sc1C=C3CC(CC(=C3)C=C4N(c5ccccc5S4)CC)(C)C)OC.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: 1S/C29H33N2OS2.C7H8O3S/c1-6-30-23-10-8-9-11-25(23)33-27(30)15-20-14-21(19-29(3,4)18-20)16-28-31(7-2)24-17-22(32-5)12-13-26(24)34-28;1-6-2-4-7(5-3-6)11(8,9)10/h8-17H,6-7,18-19H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: FYEZFRZHCMEESR-UHFFFAOYSA-M

Properties

• Refractive index: (Cal.)