Tetrasodium 2-[[8-[[3-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Benzoyl]Amino]-1-Hydroxy-3,6-Disulphonato-2-Naphthyl]Azo]Naphthalene-1,5-Disulphonate
[CAS# 68238-92-6]

Identification

• Name: Tetrasodium 2-[[8-[[3-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Benzoyl]Amino]-1-Hydroxy-3,6-Disulphonato-2-Naphthyl]Azo]Naphthalene-1,5-Disulphonate
• Synonyms: Tetrasodium (3Z)-5-[[3-[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Benzoyl]Amino]-3-[(1,5-Disulfonato-2-Naphthyl)Hydrazono]-4-Oxo-Naphthalene-2,7-Disulfonate; Tetrasodium (3Z)-5-[[[3-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Phenyl]-Oxomethyl]Amino]-3-[(1,5-Disulfonato-2-Naphthyl)Hydrazono]-4-Oxonaphthalene-2,7-Disulfonate; Tetrasodium (3Z)-5-[[3-[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Benzoyl]Amino]-3-[(1,5-Disulfonato-2-Naphthyl)Hydrazono]-4-Keto-Naphthalene-2,7-Disulfonate
• Molecular Formula: C₃₁H₁₅ClF₂N₆Na₄O₁₄S₄
• Molecular Weight: 989.14
• CAS Registry Number: 68238-92-6
• EINECS: 269-412-8
• SMILES: C3=C([S]([O-])(=O)=O)C=C(NC(=O)C1=CC(=CC=C1)NC2=C(Cl)C(=NC(=N2)F)F)C6=C3C=C([S]([O-])(=O)=O)\C(=N/NC5=C([S]([O-])(=O)=O)C4=C(C(=CC=C4)[S]([O-])(=O)=O)C=C5)C6=O.[Na+].[Na+].[Na+].[Na+]
• InChI: 1S/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,39H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b40-25+
• InChIKey: BIHZAAFDTRKRSK-NTSNQCDOSA-J