3-[2-[(E)-2-[(Z)-(3-Ethyl-5-Methyl-1,3-Benzothiazol-2-Ylidene)Methyl]But-1-Enyl]-5-Methyl-2H-1,3-Benzothiazol-1-Ium-3-Yl]Propanoic Acid Iodide
[CAS# 37422-04-1]

Identification

• Name: 3-[2-[(E)-2-[(Z)-(3-Ethyl-5-Methyl-1,3-Benzothiazol-2-Ylidene)Methyl]But-1-Enyl]-5-Methyl-2H-1,3-Benzothiazol-1-Ium-3-Yl]Propanoic Acid Iodide
• Synonyms: 3-[2-[(E)-2-[(Z)-(3-Ethyl-5-Methyl-1,3-Benzothiazol-2-Ylidene)Methyl]But-1-Enyl]-5-Methyl-2H-1,3-Benzothiazol-1-Ium-3-Yl]Propionic Acid Iodide; 3-(2-Carboxyethyl)-2-(2-((3-Ethyl-5-Methyl-3H-Benzothiazol-2-Ylidene)Methyl)But-1-Enyl)-5-Methylbenzothiazolium Iodide
• Molecular Formula: C₂₆H₃₁IN₂O₂S₂
• Molecular Weight: 594.57
• CAS Registry Number: 37422-04-1
• EINECS: 253-503-4
• SMILES: [SH+]1C(N(C2=C1C=CC(=C2)C)CCC(O)=O)\C=C(CC)\C=C\3SC4=C(N3CC)C=C(C=C4)C.[I-]
• InChI: 1S/C26H30N2O2S2.HI/c1-5-19(15-24-27(6-2)20-13-17(3)7-9-22(20)31-24)16-25-28(12-11-26(29)30)21-14-18(4)8-10-23(21)32-25;/h7-10,13-16,25H,5-6,11-12H2,1-4H3,(H,29,30);1H/b19-16+,24-15-
• InChIKey: WOEQZVZAFCLWBI-ZBSFZUMJSA-N