2,5-Dimethyl-4-(1-naphthyl)pyridine | C17H15N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T9DM
FormulaC17H15N
IUPAC InChI Key
DBZUVQWUOSKFDA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16N/c1-12-11-18-13(2)10-17(12)16-9-5-7-14-6-3-4-8-15(14)16/h3-12H,1-2H3
IUPAC Name
2,5-dimethyl-4-naphthalen-1-ylpyridine
Common Name2,5-Dimethyl-4-(1-naphthyl)pyridine
Canonical SMILES (Daylight)
CC1=C(C=[C](=[N]=C1)C)c1cccc2c1cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249331
ChemSpider ID2359545
ChEMBL ID 1624141
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 Time20:59:51 (hh:mm:ss)

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