Sobuzoxane (98631-95-9)

The Sobuzoxane with the CAS number 98631-95-9 is also called Perazolin. The IUPAC name is [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl2-methylpropyl carbonate. Its molecular formula is C₂₂H₃₄N₄O₁₀. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 380.15; (6)ACD/BCF (pH 7.4): 380.82; (7)ACD/KOC (pH 5.5): 2444.11; (8)ACD/KOC (pH 7.4): 2448.38; (9)#H bond acceptors: 14; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 152.3Ų; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 121.69 cm³; (15)Molar Volume: 404.3 cm³; (16)Polarizability: 48.24×10^-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Enthalpy of Vaporization: 97.78 kJ/mol; (19)Vapour Pressure: 1.51×10^-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(C(=O)CN(CCN1CC(=O)N(C(=O)C1)COC(=O)OCC(C)C)C2)COC(=O)OCC(C)C
(2)InChI: InChI=1/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
(3)InChIKey: OCOKWVBYZHBHLU-UHFFFAOYAU

The toxicity data is as follows: