3-[(2Z)-2-[(E)-3-(3-Ethyl-5-Phenyl-2H-1,3-Benzoxazol-1-Ium-2-Yl)-2-Methylprop-2-Enylidene]-1,3-Benzothiazol-3-Yl]Propane-1-Sulfonate
[CAS# 35574-16-4]

Identification

• Name: 3-[(2Z)-2-[(E)-3-(3-Ethyl-5-Phenyl-2H-1,3-Benzoxazol-1-Ium-2-Yl)-2-Methylprop-2-Enylidene]-1,3-Benzothiazol-3-Yl]Propane-1-Sulfonate
• Synonyms: 3-[(2Z)-2-[(E)-3-(3-Ethyl-5-Phenyl-2H-1,3-Benzoxazol-1-Ium-2-Yl)-2-Methyl-Prop-2-Enylidene]-1,3-Benzothiazol-3-Yl]Propane-1-Sulfonate; 3-Ethyl-2-(2-Methyl-3-(3-(3-Sulphonatopropyl)-3H-Benzothiazol-2-Ylidene)Prop-1-Enyl)-5-Phenylbenzoxazolium
• Molecular Formula: C₂₉H₃₀N₂O₄S₂
• Molecular Weight: 534.69
• CAS Registry Number: 35574-16-4
• EINECS: 252-625-5
• SMILES: C1=C(C=CC2=C1N(C([OH+]2)\C=C(\C=C\4SC3=CC=CC=C3N4CCC[S]([O-])(=O)=O)C)CC)C5=CC=CC=C5
• InChI: 1S/C29H30N2O4S2/c1-3-30-25-20-23(22-10-5-4-6-11-22)14-15-26(25)35-28(30)18-21(2)19-29-31(16-9-17-37(32,33)34)24-12-7-8-13-27(24)36-29/h4-8,10-15,18-20,28H,3,9,16-17H2,1-2H3,(H,32,33,34)/b21-18+,29-19-
• InChIKey: IINWRSYEXZHDKE-KNNCXLTNSA-N