2,5-Bis(propylamino)-1,4-benzoquinone | C12H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q8SJ
FormulaC12H18N2O2
IUPAC InChI Key
PQEXJIBCQQLTKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N2O2/c1-3-5-13-9-7-12(16)10(8-11(9)15)14-6-4-2/h7-8,13-14H,3-6H2,1-2H3
IUPAC Name
2,5-bis(propylamino)cyclohexa-2,5-diene-1,4-dione
Common Name2,5-Bis(propylamino)-1,4-benzoquinone
Canonical SMILES (Daylight)
CCCNC1=CC(=O)C(=CC1=O)NCCC
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299061
ChemSpider ID1691986
ChEMBL ID 3330719
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time23:16:11 (hh:mm:ss)

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