1,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-bis(4-propoxyphenyl)-, dihydrochloride
Basic information
- CAS
104802-61-1- Standard SMILES
CCCOc1ccc(C(=O)C(CC(C(=O)c2ccc(OCCC)cc2)N2CCCCCC2)N2CCCCCC2)cc1.Cl.Cl- InChIKey
AEGVCBOQCXXPLX-UHFFFAOYSA-N- Molecular formula
- C35H52Cl2N2O4
- Average molar mass
- 635.7 g/mol
- Monoisotopic mass
- 634.3304135
Names & identifiers
- Preferred name
- 1,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-bis(4-propoxyphenyl)-, dihydrochloride
- IUPAC
- 2,4-bis(azepan-1-yl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione;dihydrochloride
Names & synonyms
104802-61-11,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-bis(4-propoxyphenyl)-, dihydrochlorideRefChem:10534762,4-Bis(hexahydro-1H-azepin-1-yl)-1,5-bis(4-propoxyphenyl)-1,5-pentanedione dihydrochlorideDTXSID009092212,4-Bis(azepan-1-yl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione--hydrogen chloride (1/2)
Database identifiers
- CAS
104802-61-1- PubChem CID
- 3064488
- DTXSID
DTXSID00909221
Properties
Computed structural properties
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 681
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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