Hydrogen N-[4-[[4-[Butyl(2-Sulphonatoethyl)Amino]Phenyl][4-[(4-Ethoxyphenyl)Amino]Phenyl]Methylene]Cyclohexa-2,5-Dien-1-Ylidene]-N-(2-Sulphonatoethyl)Butylammonium, Monosodium Salt
[CAS# 5863-47-8]

Identification

• Name: Hydrogen N-[4-[[4-[Butyl(2-Sulphonatoethyl)Amino]Phenyl][4-[(4-Ethoxyphenyl)Amino]Phenyl]Methylene]Cyclohexa-2,5-Dien-1-Ylidene]-N-(2-Sulphonatoethyl)Butylammonium, Monosodium Salt
• Synonyms: 1-Butanaminium, N-(4-((4-(Butyl(2-Sulfoethyl)Amino)Phenyl)(4-((4-Ethoxyphenyl)Amino)Phenyl)Methylene)-2,5-Cyclohexadien-1-Ylidene)-N-(2-Sulfoethyl)-, Inner Salt, Monosodium Salt; C.I. Acid Blue 100
• Molecular Formula: C₃₉H₄₈N₃NaO₇S₂
• Molecular Weight: 757.93
• CAS Registry Number: 5863-47-8
• EINECS: 227-512-9
• SMILES: [C+](C1=CC=C(N(CC[S]([O-])(=O)=O)CCCC)C=C1)(C2=CC=C(N(CC[S]([O-])(=O)=O)CCCC)C=C2)C4=CC=C(NC3=CC=C(OCC)C=C3)C=C4.[Na+]
• InChI: 1S/C39H49N3O7S2.Na/c1-4-7-25-41(27-29-50(43,44)45)36-19-11-32(12-20-36)39(31-9-15-34(16-10-31)40-35-17-23-38(24-18-35)49-6-3)33-13-21-37(22-14-33)42(26-8-5-2)28-30-51(46,47)48;/h9-24,40H,4-8,25-30H2,1-3H3,(H-,43,44,45,46,47,48);/q;+1/p-1
• InChIKey: JCUWRPTZYUWTBE-UHFFFAOYSA-M