3-Ethyl-2-[2-[[3-(2-Hydroxy-3-Sulphonatopropyl)-5-Methyl-3H-Benzothiazol-2-Ylidene]Methyl]But-1-Enyl]-5,6-Dimethylbenzothiazolium
[CAS# 94158-28-8]

Identification

• Name: 3-Ethyl-2-[2-[[3-(2-Hydroxy-3-Sulphonatopropyl)-5-Methyl-3H-Benzothiazol-2-Ylidene]Methyl]But-1-Enyl]-5,6-Dimethylbenzothiazolium
• Synonyms: 3-[(2Z)-2-[(2E)-2-[(3-Ethyl-5,6-Dimethyl-2H-1,3-Benzothiazol-1-Ium-2-Yl)Methylene]Butylidene]-5-Methyl-1,3-Benzothiazol-3-Yl]-2-Hydroxy-Propane-1-Sulfonate; 3-[(2Z)-2-[(2E)-2-[(3-Ethyl-5,6-Dimethyl-2H-1,3-Benzothiazol-1-Ium-2-Yl)Methylene]Butylidene]-5-Met
• Molecular Formula: C₂₇H₃₄N₂O₄S₃
• Molecular Weight: 546.76
• CAS Registry Number: 94158-28-8
• EINECS: 303-099-1
• SMILES: [SH+]1C(N(C2=C1C=C(C(=C2)C)C)CC)\C=C(\C=C\3SC4=C(N3CC(O)C[S]([O-])(=O)=O)C=C(C=C4)C)CC
• InChI: 1S/C27H34N2O4S3/c1-6-20(13-26-28(7-2)23-11-18(4)19(5)12-25(23)35-26)14-27-29(15-21(30)16-36(31,32)33)22-10-17(3)8-9-24(22)34-27/h8-14,21,26,30H,6-7,15-16H2,1-5H3,(H,31,32,33)/b20-13+,27-14-
• InChIKey: NYURGAKWXXRBON-NZHIZPJESA-N