C20H20ClN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N55Z
FormulaC20H20ClN2
IUPAC InChI Key
NAGTTWWOLFDPIS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20ClN2/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16/h4-11,14H,2-3,12-13H2,1H3
IUPAC Name
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-b]imidazol-1-ium
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)c1c[n+](c2n1CCC2)Cc1ccc(cc1)Cl
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1713760
ChEMBL ID 581346
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:46:40 (hh:mm:ss)

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