Direct Brown 31
[CAS# 2429-81-4]

Identification

• Name: Direct Brown 31
• Synonyms: Tetrasodium (3E)-3-[[4-[4-[2,6-Diamino-3-Methyl-5-[[(7Z)-8-Oxo-3,6-Disulfonato-7-[(4-Sulfonato-1-Naphthyl)Hydrazono]-2-Naphthyl]Azo]Phenyl]Azophenyl]Phenyl]Hydrazono]-6-Oxo-Cyclohexa-1,4-Diene-1-Carboxylate; Tetrasodium (3E)-3-[[4-[4-[2,6-Diamino-3-Methyl-5-[[(7Z)-8-Oxo-3,6-Disulfonato-7-[(4-Sulfonato-1-Naphthyl)Hydrazono]-2-Naphthyl]Azo]Phenyl]Azophenyl]Phenyl]Hydrazono]-6-Oxo-1-Cyclohexa-1,4-Dienecarboxylate; Tetrasodium (3E)-3-[[4-[4-[2,6-Diamino-3-[[(7Z)-8-Keto-3,6-Disulfonato-7-[(4-Sulfonato-1-Naphthyl)Hydrazono]-2-Naphthyl]Azo]-5-Methyl-Phenyl]Azophenyl]Phenyl]Hydrazono]-6-Keto-Cyclohexa-1,4-Diene-1-Carboxylate
• Molecular Formula: C₄₆H₃₀N₁₀Na₄O₁₃S₃
• Molecular Weight: 1118.94
• CAS Registry Number: 2429-81-4
• EINECS: 219-390-0
• SMILES: C1=C8C(=CC(=C1[S]([O-])(=O)=O)N=NC2=C(N)C(=C(N)C(=C2)C)N=NC5=CC=C(C4=CC=C(N\N=C3\C=C(C(=O)C=C3)C([O-])=O)C=C4)C=C5)C(=O)C(=N/NC6=CC=C([S]([O-])(=O)=O)C7=CC=CC=C67)/C(=C8)[S]([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+]
• InChI: 1S/C46H34N10O13S3.4Na/c1-23-18-36(42(48)44(41(23)47)56-50-28-12-8-25(9-13-28)24-6-10-27(11-7-24)49-51-29-14-16-37(57)33(21-29)46(59)60)54-53-35-22-32-26(19-39(35)71(64,65)66)20-40(72(67,68)69)43(45(32)58)55-52-34-15-17-38(70(61,62)63)31-5-3-2-4-30(31)34;;;;/h2-22,49,52H,47-48H2,1H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;/q;4*+1/p-4/b51-29+,54-53?,55-43+,56-50?
• InChIKey: GDQQXAPSVIPGCP-DFJTZDQLSA-J