Basic information
- CAS
81531-57-9- Standard SMILES
CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1- InChIKey
NGOHTJBYABHJKF-UHFFFAOYSA-O- Molecular formula
- C23H28N3O+
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.22323753
Names & identifiers
- Preferred name
- Datelliptium
- IUPAC
- 2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol
- English name
- detalliptinium
- Molecular weight
- 0
Names & synonyms
DATELLIPTIUMDetalliptinium81531-57-9Datelliptium ionDatelliptium cationCHEMBL197585L374Y6WE0DSR 95156B6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-9-hydroxy-5,11-dimethyl-NSC311152UNII-L374Y6WE0D6H-Pyrido[4,3-b]carbazolium, 2-[2-(diethylamino)ethyl]-9-hydroxy-5,11-dimethyl-
Show more names
SR-95156BDatelliptineN-2-(Diethylaminoethyl)-9-hydroxyellipticinium2-[2-(Diethylamino)ethyl]-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium9-Hydroxy-2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-2-ium
Diethylaminoethyl-2-oh-9-ellipticiniumNCI60_0026852-Diethylaminoethyl-9-hydroxyellipticiniumNeuro_000158SCHEMBL8738066SCHEMBL29385258SCHEMBL39235592BDBM50174413
Database identifiers
- CAS
81531-57-9- PubChem CID
- 72035
- ChEMBL
CHEMBL197585- UNII
- L374Y6WE0D
- EC Number
- 279-779-6
- Nikkaji
- J291.263E
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 1
- Complexity
- 496
Physicochemical properties
- FDA UNII
- 374 Y6WE0D · L374Y6WE0D
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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