2,2,5,5-Tetramethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol3-oxide | C13H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)93DJ
FormulaC13H18N2O2
IUPAC InChI Key
RYFNPQPTQHAXHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H19N2O2/c1-12(2)11(10-8-6-5-7-9-10)14(16)13(3,4)15(12)17/h5-9,16-17H,1-4H3
IUPAC Name
3-hydroxy-2,2,4,4-tetramethyl-1-oxido-5-phenylimidazol-1-ium
Common Name2,2,5,5-Tetramethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol3-oxide
Canonical SMILES (Daylight)
ON1C(C)(C)C(=[N+](C1(C)C)[O-])c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335271
ChemSpider ID335541
ChEMBL ID 1968762
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time21:51:55 (hh:mm:ss)

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