DSSTox_CID_28896

Synopsis, Chemistry

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Also known as: 37517-26-3, Pipothiazine palmitate, Pipotiazine palmitate [usan], Rp 19552, Pipotiazine palmitic ester, 4q3h01qrmi

Molecular Formula

C₄₀H₆₃N₃O₄S₂

Molecular Weight

714.1 g/mol

InChI Key

KTOYYUONFQWSMW-UHFFFAOYSA-N

FDA UNII

4Q3H01QRMI

1 2D Structure

DSSTox_CID_28896

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate

2.1.2 InChI

InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

2.1.3 InChI Key

KTOYYUONFQWSMW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

2.2 Other Identifiers

2.2.1 UNII

4Q3H01QRMI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 19552 Rp

2. Pipothiazin Palmitate

3. Pipothiazine Palmitate

4. Pipotiazin Retard

2.3.2 Depositor-Supplied Synonyms

1. 37517-26-3

2. Pipothiazine Palmitate

3. Pipotiazine Palmitate [usan]

4. Rp 19552

5. Pipotiazine Palmitic Ester

6. 4q3h01qrmi

7. 19552 Rp

8. Il-19552

9. Rp-19552

10. 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl Hexadecanoate

11. 10-(3-(4-(2-hydroxyethyl)piperidino)propyl)-n,n-dimethylphenothiazine-2-sulfonamide Palmitate (ester)

12. Ncgc00182048-01

13. 2-[1-[3-[2-[(dimethylamino)sulphonyl]-10h-phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl Palmitate

14. Hexadecanoic Acid, 2-(1-(3-(2-((dimethylamino)sulfonyl)-10h-phenothiazin-10-yl)propyl)-4-piperidinyl)ethyl Ester

15. Pipotiazine Palmitate (usan)

16. Piportil Depot

17. 2-(1-(3-(2-((dimethylamino)sulphonyl)-10h-phenothiazin-10-yl)propyl)piperidin-4-yl)ethyl Palmitate

18. Il 19552

19. Einecs 253-536-4

20. Unii-4q3h01qrmi

21. Pipotiazin Retard

22. Pipotiazine-palmitate

23. Pipothiazin Palmitate

24. Piportil Depot (tn)

25. Dsstox_cid_28896

26. Dsstox_rid_83164

27. Dsstox_gsid_48970

28. Schembl636669

29. Chembl2106439

30. Dtxsid5048970

31. Chebi:135769

32. Zinc8214658

33. Tox21_113420

34. Pipotiazine Palmitate [mart.]

35. Akos015962982

36. Pipotiazine Palmitate [who-dd]

37. Ac-1270

38. Pipotiazine Palmitic Ester [mi]

39. Cas-37517-26-3

40. Ft-0673939

41. D02680

42. Sr-01000944866

43. Sr-01000944866-1

44. Q27260354

45. 2-[1-[3-[2-[(dimethylamino)sulphonyl]-10h-phenothiazin-10-yl]propyl]piperidin-4-yl]ethylpalmitate

46. Palmitic Acid 2-[1-[3-[2-[(dimethylamino)sulfonyl]-10h-phenothiazin-10-yl]propyl]-4-piperidinyl]ethyl Ester

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₆₃N₃O₄S₂
Molecular Weight	714.1 g/mol
XLogP3	11.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	24
Exact Mass	713.42599985 g/mol
Monoisotopic Mass	713.42599985 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1