C19H25ClN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3J9J
FormulaC19H25ClN2
IUPAC InChI Key
MQZBZEIRJOCWNX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H25ClN2/c1-2-3-4-7-12-21-19-15-8-5-6-9-17(15)22-18-13-14(20)10-11-16(18)19/h10-11,13,21H,2-9,12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCNC1=C2CCCCC2=[N]=[C]2=CC(=CC=C12)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022631
ChEMBL ID 2393099
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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 Time1:04:06 (hh:mm:ss)

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