Iotrolan

The Iotrolan with the CAS number 79770-24-4 is also called Compound ZK39482. The IUPAC name is 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide. Its molecular formula is C₃₇H₄₈I₆N₆O₁₈. 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: -5.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.5; (4)ACD/LogD (pH 7.4): -7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 24; (10)#H bond donors: 16; (11)#Freely Rotating Bonds: 36; (12)Polar Surface Area: 232.62 Å²; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 289.39 cm³; (15)Molar Volume: 702 cm³; (16)Polarizability: 114.72×10^-24cm³; (17)Surface Tension: 96.4 dyne/cm; (18)Enthalpy of Vaporization: 221.03 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic2c(c(I)c(c(I)c2N(C(=O)CC(=O)N(c1c(I)c(C(=O)NC(C(O)CO)CO)c(I)c(C(=O)NC(C(O)CO)CO)c1I)C)C)C(=O)NC(C(O)CO)CO)C(=O)NC(C(O)CO)CO
(2)InChI: InChI=1/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)
(3)InChIKey: XUHXFSYUBXNTHU-UHFFFAOYAG

The toxicity data is as follows: