4-[4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-Trioxo-1,3-Diazinan-5-Ylidene)Penta-1,3-Dienyl]-3-Methyl-5-Oxo-4H-Pyrazol-1-Yl]Benzenesulfonic Acid
[CAS# 79811-16-8]

Identification

• Name: 4-[4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-Trioxo-1,3-Diazinan-5-Ylidene)Penta-1,3-Dienyl]-3-Methyl-5-Oxo-4H-Pyrazol-1-Yl]Benzenesulfonic Acid
• Synonyms: 4-[4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-Trioxo-Hexahydropyrimidin-5-Ylidene)Penta-1,3-Dienyl]-3-Methyl-5-Oxo-4H-Pyrazol-1-Yl]Benzenesulfonic Acid; 4-[4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-Trioxo-5-Hexahydropyrimidinylidene)Penta-1,3-Dienyl]-3-Methyl-5-Oxo-4H-Pyrazol-1-Yl]Benzenesulfonic Acid; 4-[4-[(1E,3E)-5-(1,3-Dibutyl-2,4,6-Triketo-Hexahydropyrimidin-5-Ylidene)Penta-1,3-Dienyl]-5-Keto-3-Methyl-4H-Pyrazol-1-Yl]Benzenesulfonic Acid
• Molecular Formula: C₂₇H₃₂N₄O₇S
• Molecular Weight: 556.63
• CAS Registry Number: 79811-16-8
• SMILES: C3=C(N1N=C(C(C1=O)\C=C\C=C\C=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC)C)C=CC(=C3)[S](=O)(=O)O
• InChI: 1S/C27H32N4O7S/c1-4-6-17-29-24(32)23(25(33)30(27(29)35)18-7-5-2)12-10-8-9-11-22-19(3)28-31(26(22)34)20-13-15-21(16-14-20)39(36,37)38/h8-16,22H,4-7,17-18H2,1-3H3,(H,36,37,38)/b10-8+,11-9+
• InChIKey: ZSJQWOYTDGVNSG-GFULKKFKSA-N

Properties

• Density: 1.319g/cm³ (Cal.)