3,7-Diazaadamantan-9-one, 1,5-bis(m-tolyl)-
Basic information
- CAS
51808-79-8- Standard SMILES
Cc1cccc(C23CN4CN(C2)CC(c2cccc(C)c2)(C4)C3=O)c1- InChIKey
WGPQCVBRJDWFHW-UHFFFAOYSA-N- Molecular formula
- C22H24N2O
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.18886339
Names & identifiers
- Preferred name
- 3,7-Diazaadamantan-9-one, 1,5-bis(m-tolyl)-
- IUPAC
- 5,7-bis(3-methylphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
- English name
- 1,5-Bis(m-tolyl)-3,7-diazaadamantan-9-one
- Molecular formula
- C22H24N2O
- Molecular weight
- 332.44
Names & synonyms
BRN 070604851808-79-83,7-DIAZAADAMANTAN-9-ONE, 1,5-BIS(m-TOLYL)-1,5-Bis(m-tolyl)-3,7-diazaadmantan-9-oneDTXSID301997595-24-04-00599 (Beilstein Handbook Reference)RefChem:272503DTXCID401222501,5-Bis(m-tolyl)-3,7-diazaadamantan-9-oneDB-2592475,7-Bis(3-methylphenyl)-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 5,7-bis(3-methylphenyl)-
Database identifiers
- CAS
51808-79-8- PubChem CID
- 40137
- DTXSID
DTXSID30199759- Nikkaji
- J57.939D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Boiling point
- 504.8 · 504.8±50.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 5.11 · 5.11±0.60(Predicted)
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Compound notes
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