Basic information
- CAS
42882-49-5- Standard SMILES
O=C(C[NH+](CCC[NH+]1CCOCC1)Cc1ccccc1)c1ccc2c(c1)CCCCC2.[Cl-].[Cl-]- InChIKey
SKAIDNLQXHJERU-UHFFFAOYSA-N- Molecular formula
- C27H38Cl2N2O2
- Average molar mass
- 493.5 g/mol
- Monoisotopic mass
- 492.2310338
Names & identifiers
- Preferred name
- Ethanone, 2-((3-(4-morpholinyl)propyl)(phenylmethyl)amino)-1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, hydrochloride, hydrate (1:2:1)
- IUPAC
- benzyl-(3-morpholin-4-ium-4-ylpropyl)-[2-oxo-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]azanium dichloride
Names & synonyms
42882-49-5Ethanone, 2-((3-(4-morpholinyl)propyl)(phenylmethyl)amino)-1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, hydrochloride, hydrate (1:2:1)RefChem:1084581
Database identifiers
- CAS
42882-49-5- PubChem CID
- 39335
Properties
Computed structural properties
- Topological polar surface area
- 35.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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