Closantel Sodium

Synopsis, Chemistry

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Also known as: 61438-64-0, Closantel (sodium), 0zbs9yc04p, 61438-64-0 (sodium), Sodium 2-((5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)carbamoyl)-4,6-diiodophenolate, Unii-0zbs9yc04p

Molecular Formula

C₂₂H₁₃Cl₂I₂N₂NaO₂

Molecular Weight

685.1 g/mol

InChI Key

LREGMDNUOGTSIK-UHFFFAOYSA-M

FDA UNII

0ZBS9YC04P

1 2D Structure

Closantel Sodium

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

2.1.2 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

2.1.3 InChI Key

LREGMDNUOGTSIK-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.[Na+]

2.2 Other Identifiers

2.2.1 UNII

0ZBS9YC04P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 61438-64-0

2. Closantel (sodium)

3. 0zbs9yc04p

4. 61438-64-0 (sodium)

5. Sodium 2-((5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)carbamoyl)-4,6-diiodophenolate

6. Unii-0zbs9yc04p

7. Einecs 262-794-7

8. Hms3652m14

9. Hy-17596a

10. Akos015894903

11. Ccg-270373

12. Cs-3976

13. Ks-1256

14. Sodium N-(5-chloro-4-((4-chlorophenyl)cyanomethyl)-o-tolyl)-2-hydroxy-3,5-diiodobenzamidate

15. Sw219512-1

16. C75881

17. R-34828

18. Q27251068

19. 5'-chloro-4'-(4-chloro-.alpha.-cyanobenzyl)-3,5-di-iodosalicyl-o-toluidide

20. Benzamide, N-(5-chloro-4-((4-chlorophenyl)cyanomethyl)-2-methylphenyl)-2-hydroxy-3,5-diiodo-, Monosodium Salt

21. N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-3,5-diiodo-2-(sodiooxy)benzamide

22. Sodium 2-(5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenylcarbamoyl)-4,6-diiodophenolate

23. Sodium;2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₃Cl₂I₂N₂NaO₂
Molecular Weight	685.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	683.83412 g/mol
Monoisotopic Mass	683.83412 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	31
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	2