C20H20ClN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JOOF
FormulaC20H20ClN2
IUPAC InChI Key
HXGPOYPXSMCIMA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20ClN2/c1-15-5-2-3-6-17(15)13-22-14-19(23-12-4-7-20(22)23)16-8-10-18(21)11-9-16/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3
IUPAC Name
3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-b]imidazol-1-ium
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)c1c[n+](c2n1CCC2)Cc1ccccc1C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1713839
ChEMBL ID 581670
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:52:03 (hh:mm:ss)

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