Isonipecotamide, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-(dimethylamino)-, hydrochloride, hydrate (2:4:1)
Basic information
- CAS
28028-00-4- Standard SMILES
C[NH+](C)C1(C(N)=O)CC[NH+](CCCN2c3ccccc3C=Cc3ccccc32)CC1.[Cl-].[Cl-]- InChIKey
WAGLEECRSQWYCZ-UHFFFAOYSA-N- Molecular formula
- C25H34Cl2N4O
- Average molar mass
- 477.5 g/mol
- Monoisotopic mass
- 476.2109671
Names & identifiers
- Preferred name
- Isonipecotamide, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-(dimethylamino)-, hydrochloride, hydrate (2:4:1)
- IUPAC
- [1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-carbamoylpiperidin-1-ium-4-yl]-dimethylazanium dichloride
Names & synonyms
28028-00-4Isonipecotamide, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-(dimethylamino)-, hydrochloride, hydrate (2:4:1)RefChem:349712
Database identifiers
- CAS
28028-00-4- PubChem CID
- 34113
Properties
Computed structural properties
- Topological polar surface area
- 55.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 584
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Compound notes
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