The Oxantel pamoate, with the CAS registry number 68813-55-8, is also known as 1-Methyl-2-(3-hydroxyphenylethenyl)-1,4,5,6-tetrahydropyrimidine compound with 4,4'-methylenebis(3-hydroxy-2-naphthoic acid). Its EINECS number is 272-332-6. This chemical's molecular formula is C36H32N2O7 and formula weight is 604.65. What's more, its systematic name is 4,4'-Methylenebis(3-hydroxy-2-naphthoic) acid, compound with (E)-3-(2-(1,4,5,6-tetrahydro-1-methylpyrimidin-2-yl)vinyl)phenol (1:1). Its classification code is Anthelmintic.
Physical properties of Oxantel pamoate are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): -0.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 24.83 Å2; (11)Index of Refraction: 1.575; (12)Molar Refractivity: 65.03 cm3; (13)Molar Volume: 196.7 cm3; (14)Surface Tension: 41.2 dyne/cm; (15)Density: 1.09 g/cm3; (16)Flash Point: 185.5 °C; (17)Enthalpy of Vaporization: 65.63 kJ/mol; (18)Boiling Point: 383.1 °C at 760 mmHg; (19)Vapour Pressure: 2.04E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
(2)Isomeric SMILES: CN1CCCN=C1/C=C/C2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
(3)InChI: InChI=1S/C23H16O6.C13H16N2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6+
(4)InChIKey: CCOAINFUFGBHBA-UETGHTDLSA-N
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