3-Ethyl-2-{(E)-2-[(3E)-3-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-(ethylsulfanyl)-1-cyclohexen-1-yl]vinyl}-1,3-benzothiazol-3-ium iodide
[CAS# 70446-13-8]

Identification

• Name: 3-Ethyl-2-{(E)-2-[(3E)-3-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-(ethylsulfanyl)-1-cyclohexen-1-yl]vinyl}-1,3-benzothiazol-3-ium iodide
• Synonyms: 3-ethyl-2-{(E)-2-[3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(ethylsulfanyl)-1-cyclohexen-1-yl]ethenyl}-1,3-benzothiazol-3-ium iodide; Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(ethylthio)-1-cyclohexen-1-yl]ethenyl]-, iodide (9CI)
• Molecular Formula: C₃₀H₃₃IN₂S₃
• Molecular Weight: 644.70
• CAS Registry Number: 70446-13-8
• SMILES: CC[n+]1c2ccccc2sc1C=CC3=C(C(=CC=C4N(c5ccccc5S4)CC)CCC3)SCC.[I-]
• InChI: 1S/C30H33N2S3.HI/c1-4-31-24-14-7-9-16-26(24)34-28(31)20-18-22-12-11-13-23(30(22)33-6-3)19-21-29-32(5-2)25-15-8-10-17-27(25)35-29;/h7-10,14-21H,4-6,11-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: FXKJZUPHHJPSIZ-UHFFFAOYSA-M