DSSTox_CID_3545

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4 Dossiers, 2 FDA Orange Book, 2 Europe

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1 USP Standards, 1 Other Ref. Standards

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Also known as: 3546-41-6, Pyrvinium embonate, Pyrviniumpamoate, Vanquil, Ncgc00017042-01, Cas-3546-41-6

Molecular Formula

C₇₅H₇₀N₆O₆

Molecular Weight

1151.4 g/mol

InChI Key

OOPDAHSJBRZRPH-UHFFFAOYSA-L

1 2D Structure

DSSTox_CID_3545

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine

2.1.2 InChI

InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(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/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;/p-2

2.1.3 InChI Key

OOPDAHSJBRZRPH-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O

2.1.5 Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C(C=C4)N(C)C)C=C3)C.CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C(C=C4)N(C)C)C=C3)C.C1=CC=C2C(=C(C(=CC2=C1)C(=O)O)[O-])CC3=C(C(=CC4=CC=CC=C34)C(=O)O)[O-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Molevac

2. Pamoxan

3. Povanyl

4. Pyrcon

5. Pyrvinium

6. Pyrvinium Iodide

7. Pyrvinium Monohydroxide

8. Pyrvinium Pamoate (2:1)

9. Vankin

10. Vanquin

2.2.2 Depositor-Supplied Synonyms

1. 3546-41-6

2. Pyrvinium Embonate

3. Pyrviniumpamoate

4. Vanquil

5. Ncgc00017042-01

6. Cas-3546-41-6

7. Dipyrivinium Pamoate

8. Povan (tn)

9. Dsstox_cid_3545

10. Dsstox_rid_77072

11. Dsstox_gsid_23545

12. Schembl62130

13. Pyrvinium Pamoate (jan/usp)

14. Amy391

15. Chebi:8688

16. Chembl1908377

17. Dtxsid4023545

18. Ex-a4867

19. Hy-a0293

20. Tox21_110753

21. Bdbm50198749

22. Mfcd00010090

23. Akos037645075

24. Cs-6311

25. As-56860

26. D00489

27. Sr-01000872694

28. Sr-01000872694-1

29. (e)-2-(2-(2,5-dimethyl-1-phenyl-1h-pyrrol-3-yl)vinyl)-6-(dimethylamino)-1-methylquinolin-1-ium 4,4'-methylenebis(3-hydroxy-2-naphthoate)

30. 2-(2-(2,5-dimethyl-1-phenyl-1h-pyrrol-3-yl)vinyl)-6-(dimethylamino)-1-methylquinolin-1-ium Bis-4,4'-methylenebis(3-hydroxy-2-naphthoate)

31. 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate; 2-[(e)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-n,n,1-trimethyl-quinolin-1-ium-6-amine

32. Bis{6-(dimethylamino)-2-[(e)-2-(2,5-dimethyl-1-phenyl-1h-pyrrol-3-yl)ethenyl]-1-methylquinolinium} 4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylate)

2.3 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₇₅H₇₀N₆O₆
Molecular Weight	1151.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	1150.53568397 g/mol
Monoisotopic Mass	1150.53568397 g/mol
Topological Polar Surface Area	145 Å²
Heavy Atom Count	87
Formal Charge	0
Complexity	1120
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anthelmintics

Agents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal. (See all compounds classified as Anthelmintics.)