Basic information
- CAS
120698-37-5- Standard SMILES
CCCCOc1ccc(C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c2ccc(OCCCC)cc2)CN2CCCCCC2)cc1.Cl.Cl- InChIKey
ZDHQORKVXMLFAO-UHFFFAOYSA-N- Molecular formula
- C42H66Cl2N2O4
- Average molar mass
- 733.9 g/mol
- Monoisotopic mass
- 732.439964
Names & identifiers
- Preferred name
- 1,8-Octanedione, 1,8-bis(4-butoxyphenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride
- IUPAC
- 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione;dihydrochloride
Names & synonyms
1,8-Bis(4-butoxyphenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-1,8-octanedione 2HCl1,8-Octanedione, 1,8-bis(4-butoxyphenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride120698-37-5RefChem:221900DTXSID709235352,7-Bis[(azepan-1-yl)methyl]-1,8-bis(4-butoxyphenyl)octane-1,8-dione--hydrogen chloride (1/2)
Database identifiers
- CAS
120698-37-5- PubChem CID
- 3078331
- DTXSID
DTXSID70923535
Properties
Computed structural properties
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 21
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 780
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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