N,N'-(3,5-Dinitrobenzoyl)-1,2-diaminocyclohexane
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Basic information
- CAS
133226-16-1- Standard SMILES
O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
OAYUEHJARDXAEF-QZTJIDSGSA-N- Molecular formula
- C20H18N6O10
- Average molar mass
- 502.4 g/mol
- Monoisotopic mass
- 502.10844079
Overview
used as chiral selector in chiral stationary phase for HPLC; RN given for (trans)-isomer
Names & identifiers
- Preferred name
- N,N'-(3,5-Dinitrobenzoyl)-1,2-diaminocyclohexane
- IUPAC
- N-[(1R,2R)-2-[(3,5-dinitrobenzoyl)amino]cyclohexyl]-3,5-dinitrobenzamide
- English name
- N,N'-(3,5-dinitrobenzoyl)-1,2-diaminocyclohexane
- Molecular formula
- C20H18N6O10
- Molecular weight
- 502.39
Names & synonyms
Dach-dnb133226-16-1N,N'-(3,5-Dinitrobenzoyl)-1,2-diaminocyclohexaneDTXSID30157990RefChem:160901DTXCID7080481SCHEMBL31291527Benzamide, N,N'-1,2-cyclohexanediylbis(3,5-dinitro-, trans-N,N'-[(1R,2R)-Cyclohexane-1,2-diyl]bis(3,5-dinitrobenzamide)Benzamide, N,N'-(1R,2R)-1,2-cyclohexanediylbis[3,5-dinitro-, trans- (9CI)
Database identifiers
- CAS
133226-16-1- PubChem CID
- 131602
- DTXSID
DTXSID30157990
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 241 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 777
Physicochemical properties
- Boiling point
- 701 · 701.0±60.0 °C(Predicted)
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- pka
- 11.71 · 11.71±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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