3-Ethyl-2-[(E)-2-{(5Z)-5-[(2Z)-2-(3-Ethyl-5-Methoxy-1,3-Benzothiazol-2(3H)-Ylidene)Ethylidene]-5,6-Dihydro-2H-Pyran-3-Yl}Vinyl]-5-Methoxy-1,3-Benzothiazol-3-Ium 4-Methylbenzenesulfonate
[CAS# 328063-95-2]

Identification

• Name: 3-Ethyl-2-[(E)-2-{(5Z)-5-[(2Z)-2-(3-Ethyl-5-Methoxy-1,3-Benzothiazol-2(3H)-Ylidene)Ethylidene]-5,6-Dihydro-2H-Pyran-3-Yl}Vinyl]-5-Methoxy-1,3-Benzothiazol-3-Ium 4-Methylbenzenesulfonate
• Synonyms: 3-ethyl-2-{(E)-2-[5-{(Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2H-pyran-3(6H)-yl]ethenyl}-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate; Benzothiazolium, 3-ethyl-2-[2-[5-[(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl]ethenyl]-5-methoxy-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI)
• Molecular Formula: C₃₆H₃₈N₂O₆S₃
• Molecular Weight: 690.89
• CAS Registry Number: 328063-95-2
• SMILES: CC[n+]1c2cc(ccc2sc1C=CC3=CC(=CC=C4N(c5cc(ccc5S4)OC)CC)COC3)OC.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: 1S/C29H31N2O3S2.C7H8O3S/c1-5-30-24-16-22(32-3)9-11-26(24)35-28(30)13-7-20-15-21(19-34-18-20)8-14-29-31(6-2)25-17-23(33-4)10-12-27(25)36-29;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6,18-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: GPRLXCHFEGZIAE-UHFFFAOYSA-M

Properties

• Refractive index: (Cal.)