Basic information
- CAS
40400-49-5- Standard SMILES
C[NH+](C)CCCC1(O)c2ccc(Cl)cc2OCCC1(CCC[NH+](C)C)c1ccccc1.[Cl-].[Cl-]- InChIKey
VEMJWVCMMBYTDY-UHFFFAOYSA-N- Molecular formula
- C26H39Cl3N2O2
- Average molar mass
- 518 g/mol
- Monoisotopic mass
- 516.207712
Names & identifiers
- Preferred name
- 1-Benzoxepin-5-ol, 2,3,4,5-tetrahydro-4,5-bis(3-(dimethylamino)propyl)-8-chloro-4-phenyl-, dihydrochloride
- IUPAC
- 3-[8-chloro-4-[3-(dimethylazaniumyl)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethylazanium dichloride
Names & synonyms
40400-49-51-Benzoxepin-5-ol, 2,3,4,5-tetrahydro-4,5-bis(3-(dimethylamino)propyl)-8-chloro-4-phenyl-, dihydrochloride2,3,4,5-Tetrahydro-4,5-bis(3-(dimethylamino)propyl)-8-chloro-4-phenyl-1-benzoxepin-5-ol 2HCl4-Phenyl-4,5-bis(3-dimethylaminopropyl)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol 2HClRefChem:227841
Database identifiers
- CAS
40400-49-5- PubChem CID
- 38461
Properties
Computed structural properties
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 540
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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