Ibogaine Hydrochloride

Synopsis, Chemistry

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Also known as: Ibogaine, monohydrochloride, Ibogaine hcl, Ibogaine (hcl), Dl-ibogamine hydrochloride, 5934-55-4, Ibogamine, 12-methoxy-, monohydrochloride

Molecular Formula

C₂₀H₂₇ClN₂O

Molecular Weight

346.9 g/mol

InChI Key

IKJFDJLQPHDRTD-ISYVNWANSA-N

FDA UNII

MRI8GKD98X

1 2D Structure

Ibogaine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;hydrochloride

2.1.2 InChI

InChI=1S/C20H26N2O.ClH/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19;/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3;1H/t12-,13+,17+,20+;/m1./s1

2.1.3 InChI Key

IKJFDJLQPHDRTD-ISYVNWANSA-N

2.1.4 Canonical SMILES

CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC.Cl

2.1.5 Isomeric SMILES

CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC.Cl

2.2 Other Identifiers

2.2.1 UNII

MRI8GKD98X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ibogaine, Monohydrochloride

2. Ibogaine Hcl

3. Ibogaine (hcl)

4. Dl-ibogamine Hydrochloride

5. 5934-55-4

6. Ibogamine, 12-methoxy-, Monohydrochloride

7. Mri8gkd98x

8. Nsc-29847

9. 12-methoxyibogamine Monohydrochloride

10. (1r,15r,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;hydrochloride

11. 36415-61-9

12. Ibogaine Hydrochloride (van)

13. Einecs 227-687-1

14. Unii-mri8gkd98x

15. Nsc 29847

16. (2r,4s,4as,12br)-4-ethyl-2,5-methano-9-methoxy-2,3,4,4a,6,7,12,12b-octahydro-1h-indolo[3,2-d][1]benzazepine Monohydrochloride

17. Ncgc00247731-01

18. Ibogamine, Monohydrochloride

19. Bogaine Hydrochloride

20. Dsstox_cid_28803

21. Dsstox_rid_83072

22. Dsstox_gsid_48877

23. Ibogaine, Hydrochloride

24. Schembl431979

25. Chembl2360520

26. Dtxsid7048877

27. Ibogaine Monohydrochloride

28. Ibogaine Hydrochloride [mi]

29. Nsc29847

30. Tox21_112897

31. Ibogaine Hydrochloride [vandf]

32. Ibogaine Hydrochloride [who-dd]

33. Cas-36415-61-9

34. Ibogamine, 12-methoxy-, Hydrochloride (1:1)

35. Q27284192

36. Wln: T E6 C5 B766/ns A 2bo S Dm Nn&&tttj Ho1 P2 &gh

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇ClN₂O
Molecular Weight	346.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	346.1811912 g/mol
Monoisotopic Mass	346.1811912 g/mol
Topological Polar Surface Area	28.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	455
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2