5-Methyl-2-(2-((5-Phenyl-3-(4-Sulfobutyl)-2(3H)-Benzoxazolylidene)Methyl)-1-Butenyl)-3-(4-Sulfobutyl)-Benzoxazolium Hydroxide, Inner Salt, Triethylamine Salt
[CAS# 57532-33-9]

Identification

• Name: 5-Methyl-2-(2-((5-Phenyl-3-(4-Sulfobutyl)-2(3H)-Benzoxazolylidene)Methyl)-1-Butenyl)-3-(4-Sulfobutyl)-Benzoxazolium Hydroxide, Inner Salt, Triethylamine Salt
• Synonyms: 4-[5-Phenyl-2-[(Z)-2-[(E)-[5-Phenyl-3-(4-Sulfonatobutyl)-1,3-Benzoxazol-2-Ylidene]Methyl]But-1-Enyl]-2H-1,3-Benzoxazol-3-Ium-3-Yl]Butane-1-Sulfonate; Triethylammonium; Benzoxazolium, 5-Phenyl-2-(2-((5-Phenyl-3-(4-Sulfobutyl)-2(3H)-Benzoxazolylidene)Methyl)-1-Butenyl)-3-(4-Sulfobutyl)-, Inner Salt, Compd. With N,N-Diethylethanamine (1:1)
• Molecular Formula: C₄₅H₅₇N₃O₈S₂
• Molecular Weight: 832.08
• CAS Registry Number: 57532-33-9
• EINECS: 260-797-8
• SMILES: C2=C1N(C(/OC1=CC=C2C3=CC=CC=C3)=C\C(=C/C4OC5=C([NH+]4CCCC[S]([O-])(=O)=O)C=C(C=C5)C6=CC=CC=C6)CC)CCCC[S]([O-])(=O)=O.C([NH+](CC)CC)C
• InChI: 1S/C39H42N2O8S2.C6H15N/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;1-4-7(5-2)6-3/h3-8,13-20,25-28,38H,2,9-12,21-24H2,1H3,(H,42,43,44)(H,45,46,47);4-6H2,1-3H3/b29-25-,39-26+
• InChIKey: QQKQQUZLGAXELS-ADWPDQDUSA-N