1,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-diphenyl-, dihydrochloride
Basic information
- CAS
104802-58-6- Standard SMILES
Cl.Cl.O=C(c1ccccc1)C(CC(C(=O)c1ccccc1)N1CCCCCC1)N1CCCCCC1- InChIKey
OCMJSBLBSQIDQT-UHFFFAOYSA-N- Molecular formula
- C29H40Cl2N2O2
- Average molar mass
- 519.5 g/mol
- Monoisotopic mass
- 518.2466839
Names & identifiers
- Preferred name
- 1,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-diphenyl-, dihydrochloride
- IUPAC
- 2,4-bis(azepan-1-yl)-1,5-diphenylpentane-1,5-dione;dihydrochloride
Names & synonyms
104802-58-61,5-Pentanedione, 2,4-bis(hexahydro-1H-azepin-1-yl)-1,5-diphenyl-, dihydrochlorideRefChem:10534772,4-Bis(hexahydro-1H-azepin-1-yl)-1,5-diphenyl-1,5-pentanedione dihydrochlorideDTXSID709092182,4-Bis(azepan-1-yl)-1,5-diphenylpentane-1,5-dione--hydrogen chloride (1/2)
Database identifiers
- CAS
104802-58-6- PubChem CID
- 3064482
- DTXSID
DTXSID70909218
Properties
Computed structural properties
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 541
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Compound notes
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