Bonellin
[CAS# 62888-19-1]

Identification

• Name: Bonellin
• Molecular Formula: C₃₁H₃₄N₄O₄
• Molecular Weight: 526.63
• CAS Registry Number: 62888-19-1
• SMILES: [C@@H]1(C(C3=NC1=CC5=NC(=CC2=CC(=C([NH]2)C=C4[NH]C(=C3)C(=C4)C)C)C(=C5CCC(O)=O)C)(C)C)CCC(O)=O
• InChI: 1S/C31H34N4O4/c1-16-10-20-13-25-18(3)21(6-8-29(36)37)26(34-25)14-27-22(7-9-30(38)39)31(4,5)28(35-27)15-24-17(2)11-19(33-24)12-23(16)32-20/h10-15,22,32-33H,6-9H2,1-5H3,(H,36,37)(H,38,39)/t22-/m1/s1
• InChIKey: WQVJNMVWRHHIGN-JOCHJYFZSA-N

Properties

• Density: 1.253g/cm³ (Cal.)
• Boiling point: 973.486°C at 760 mmHg (Cal.)
• Flash point: 542.545°C (Cal.)