3-Ethyl-2-[(E)-2-{(3E)-3-[(2E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-methyl-1-cyclohexen-1-yl}vinyl]-5-methoxy-1,3-benzothiazol-3-ium iodide
[CAS# 84626-20-0]

Identification

• Name: 3-Ethyl-2-[(E)-2-{(3E)-3-[(2E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-methyl-1-cyclohexen-1-yl}vinyl]-5-methoxy-1,3-benzothiazol-3-ium iodide
• Synonyms: 3-ethyl-2-[(E)-2-(3-{(E)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-methyl-1-cyclohexen-1-yl)ethenyl]-5-methoxy-1,3-benzothiazol-3-ium iodide; Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)ethylidene]-2-methyl-1-cyclohexen-1-yl]ethenyl]-5-methoxy-, iodide (9CI)
• Molecular Formula: C₃₁H₃₅IN₂O₂S₂
• Molecular Weight: 658.66
• CAS Registry Number: 84626-20-0
• SMILES: CC[n+]1c2cc(ccc2sc1C=CC3=C(C(=CC=C4N(c5cc(ccc5S4)OC)CC)CCC3)C)OC.[I-]
• InChI: 1S/C31H35N2O2S2.HI/c1-6-32-26-19-24(34-4)13-15-28(26)36-30(32)17-11-22-9-8-10-23(21(22)3)12-18-31-33(7-2)27-20-25(35-5)14-16-29(27)37-31;/h11-20H,6-10H2,1-5H3;1H/q+1;/p-1
• InChIKey: HHDPXGKRZYMGLC-UHFFFAOYSA-M