Prestwick3_000992

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Also known as: 5189-11-7, Pizotyline malate, Pizotifen (malate), Pizotifen hydrogen malate, Pizotifenmalate, 99o99yvr4c

Molecular Formula

C₂₃H₂₇NO₅S

Molecular Weight

429.5 g/mol

InChI Key

IWAWCPZVTXCFKD-UHFFFAOYSA-N

FDA UNII

99O99YVR4C

1 2D Structure

Prestwick3_000992

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxybutanedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine

2.1.2 InChI

InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)

2.1.3 InChI Key

IWAWCPZVTXCFKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1.C(C(C(=O)O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

99O99YVR4C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5189-11-7

2. Pizotyline Malate

3. Pizotifen (malate)

4. Pizotifen Hydrogen Malate

5. Pizotifenmalate

6. 99o99yvr4c

7. 4-(9,10-dihydro-4h-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine 2-hydroxysuccinate

8. 5189-11-7 (malate)

9. Chebi:50213

10. Sanomigran

11. Nsc-758899

12. Bc-105 (malate);pizotyline (malate)

13. Sanomtgran

14. Sandomigran (tn)

15. Piperidine, 4-(9,10-dihydro-4h-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methyl-, Malate (1:1)

16. Mosegor

17. Litec Malate

18. Sandomigran Malate

19. Sandomygran Malate

20. 4-(9,10-dihydro-4h-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine Malate

21. Bc 105 Malate

22. Sr-05000001896

23. Einecs 225-970-4

24. Mosegor (tn)

25. Pizotyline (malate)

26. Bc-105 (malate)

27. Prestwick0_000992

28. Prestwick1_000992

29. Prestwick2_000992

30. Prestwick3_000992

31. Unii-99o99yvr4c

32. Bspbio_001083

33. Schembl365598

34. Spectrum1505003

35. Spbio_002974

36. Pizotyline Malate [mi]

37. Bpbio1_001193

38. Chembl1592663

39. Hy-b0115a

40. Dtxsid60966214

41. Pizotifen Malate [who-dd]

42. Hms1571g05

43. Hms2093g20

44. Hms2098g05

45. Hms3651c11

46. Hms3715g05

47. Hms3884m13

48. Pharmakon1600-01505003

49. Bcp21824

50. Mfcd01700978

51. Nsc758899

52. S1394

53. Akos015907762

54. Ccg-213329

55. Cs-1871

56. Nsc 758899

57. Ncgc00096062-01

58. Ncgc00096062-02

59. As-10171

60. Malic Acid, Compound With 4-(9,10-dihydro-4h-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methylpiperidine (1:1)

61. Sw197333-4

62. C75436

63. D08397

64. Pizotyline Malate; Bc-105 Malate; Litec Malate

65. 189p117

66. Q-201591

67. Sr-05000001896-1

68. Sr-05000001896-3

69. Q27121986

70. 2-hydroxybutanedioic Acid--4-(9,10-dihydro-4h-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine (1/1)

71. 2-hydroxybutanedioic Acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine

72. 4-(9,10-dihydro-4h-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine 2-hydroxybutanedioate

73. Butanedioic Acid, Hydroxy-, Compd. With 4-(9,10-dihydro-4h-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)-1-methylpiperidine (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇NO₅S
Molecular Weight	429.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	429.16099414 g/mol
Monoisotopic Mass	429.16099414 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	535
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