Basic information
- CAS
481-87-8- Standard SMILES
CC[C@@H]1C[C@H]2CC3c4[nH]c5ccccc5c4CCN(C2)C31- InChIKey
LRLCVRYKAFDXKU-WSRJCAJASA-N- Molecular formula
- C19H24N2
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.19394877
Names & identifiers
- Preferred name
- (15S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
- IUPAC
- (15S,17R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
- English name
- Ibogamine
- Molecular formula
- C19H24N2
- Molecular weight
- 280.41
Names & synonyms
NSC267705NSC-267705(15S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene(5xi,6xi,18xi)-2alpha,4alpha-Ibogamine6,2':1,2]azepino[4,5-b]indole, 7-ethyl-6,6a,7,8,9,10,12,13-octahydro-, [6R-(6.alpha.,6a.beta.,7.beta.,9.alpha.)]-
Database identifiers
- CAS
481-87-8- PubChem CID
- 320368
- DTXSID
DTXSID30963997
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 19 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 162 · 162-164 °C
- Boiling point
- 452.2 · 452.2±35.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 17.55 · 17.55±0.40(Predicted)
Chemistry & industry
Applications
UsesIbogamine is used for treatment of movement-related disorders using noribogaine.
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Additional notes
DefinitionChEBI: Ibogamine is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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