Isonipecotamide, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-piperidino-, hydrochloride, hydrate (2:4:1)
Basic information
- CAS
28027-99-8- Standard SMILES
NC(=O)C1([NH+]2CCCCC2)CC[NH+](CCCN2c3ccccc3C=Cc3ccccc32)CC1.[Cl-].[Cl-]- InChIKey
QKCHGFSKOPWXKS-UHFFFAOYSA-N- Molecular formula
- C28H38Cl2N4O
- Average molar mass
- 517.5 g/mol
- Monoisotopic mass
- 516.2422672
Names & identifiers
- Preferred name
- Isonipecotamide, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-piperidino-, hydrochloride, hydrate (2:4:1)
- IUPAC
- 1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide dichloride
Names & synonyms
28027-99-8Isonipecotamide, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-piperidino-, hydrochloride, hydrate (2:4:1)RefChem:349714
Database identifiers
- CAS
28027-99-8- PubChem CID
- 34111
Properties
Computed structural properties
- Topological polar surface area
- 55.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 653
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Compound notes
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