2-[3-[5,6-Dichloro-1-Ethyl-1,3-Dihydro-3-(4-Sulfobutyl)-2H-Benzimidazol-2-Ylidene]-1-Propen-1-Yl]-3-Ethyl-5-Phenyl-Benzoxazolium Inner Salt
[CAS# 50671-46-0]

Identification

• Name: 2-[3-[5,6-Dichloro-1-Ethyl-1,3-Dihydro-3-(4-Sulfobutyl)-2H-Benzimidazol-2-Ylidene]-1-Propen-1-Yl]-3-Ethyl-5-Phenyl-Benzoxazolium Inner Salt
• Synonyms: 4-[(2Z)-5,6-Dichloro-3-Ethyl-2-[(Z)-3-(3-Ethyl-5-Phenyl-2H-1,3-Benzoxazol-1-Ium-2-Yl)Prop-2-Enylidene]-1-Benzimidazolyl]Butane-1-Sulfonate; 2-(3-(5,6-Dichloro-1-Ethyl-1,3-Dihydro-3-(4-Sulphonatobutyl)-2H-Benzimidazol-2-Ylidene)Prop-1-Enyl)-3-Ethyl-5-Phenylbenzoxazolium
• Molecular Formula: C₃₁H₃₃Cl₂N₃O₄S
• Molecular Weight: 614.59
• CAS Registry Number: 50671-46-0
• EINECS: 256-706-6
• SMILES: C2=C1N(\C(N(C1=CC(=C2Cl)Cl)CC)=C/C=C\C3[OH+]C4=C(N3CC)C=C(C=C4)C5=CC=CC=C5)CCCC[S]([O-])(=O)=O
• InChI: 1S/C31H33Cl2N3O4S/c1-3-34-26-20-24(32)25(33)21-27(26)36(17-8-9-18-41(37,38)39)30(34)13-10-14-31-35(4-2)28-19-23(15-16-29(28)40-31)22-11-6-5-7-12-22/h5-7,10-16,19-21,31H,3-4,8-9,17-18H2,1-2H3,(H,37,38,39)/b14-10-,30-13-
• InChIKey: JMPAYCNGHIRJHH-DVBFKTQESA-N