2331Ah

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Also known as: 181924b87f, Q27251958, Closantel sodium dihydrate for veterinary use [ep impurity], Closantel sodium dihydrate for veterinary use [ep monograph], 5'-chloro-4'-(4-chloro-.alpha.-cyanobenzyl)-3,5-di-iodosalicyl-o-toluidide sodium dihydrate

Molecular Formula

C₂₂H₁₇Cl₂I₂N₂NaO₄

Molecular Weight

721.1 g/mol

InChI Key

LFXWZVWDMPUFBW-UHFFFAOYSA-M

FDA UNII

181924B87F

1 2D Structure

2331Ah

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate;dihydrate

2.1.2 InChI

InChI=1S/C22H14Cl2I2N2O2.Na.2H2O/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);;2*1H2/q;+1;;/p-1

2.1.3 InChI Key

LFXWZVWDMPUFBW-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)[O-])Cl)C(C#N)C3=CC=C(C=C3)Cl.O.O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

181924B87F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 181924b87f

2. Q27251958

3. Closantel Sodium Dihydrate For Veterinary Use [ep Impurity]

4. Closantel Sodium Dihydrate For Veterinary Use [ep Monograph]

5. 5'-chloro-4'-(4-chloro-.alpha.-cyanobenzyl)-3,5-di-iodosalicyl-o-toluidide Sodium Dihydrate

2.4 Create Date

2015-10-05

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₇Cl₂I₂N₂NaO₄
Molecular Weight	721.1 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	719.85525 g/mol
Monoisotopic Mass	719.85525 g/mol
Topological Polar Surface Area	78 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	659
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4