sodium 2-({5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}carbamoyl)-4,6-diiodobenzen-1-olate

• ChemBase ID: 312980
• Molecular Formular: C22H13Cl2I2N2NaO2
• Molecular Mass: 685.05553
• Monoisotopic Mass: 683.83412331
• SMILES: c1(C(c2ccc(cc2)Cl)C#N)c(cc(c(c1)C)NC(=O)c1c(c(cc(c1)I)I)[O-])Cl.[Na+]
• Canonical SMILES: N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1[O-])I)c1ccc(cc1)Cl.[Na+]
• InChI: InChI=1S/C22H14Cl2I2N2O2.Na/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29;/h2-9,17,29H,1H3,(H,28,30);/q;+1/p-1
• InChIKey: LREGMDNUOGTSIK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-({5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}carbamoyl)-4,6-diiodobenzen-1-olate
• IUPAC Traditional name: sodium 2-({5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}carbamoyl)-4,6-diiodobenzenolate
• Synonyms: Closantel Sodium

Database IDs

• CAS Number: 61438-64-0

CALCULATED PROPERTIES

• Acid pKa: 6.412189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.6637616
• LogD (pH = 7.4): 6.718238
• Log P: 7.7134523
• Molar Refractivity: 150.4549 cm^3
• Polarizability: 52.34978 Å^3
• Polar Surface Area: 75.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base