C19H17Cl4N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EFNT
FormulaC19H17Cl4N
IUPAC InChI Key
FXYGOSMCNPRVBV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17Cl4N/c1-10-7-12-8-16-17(9-15(12)18(22)13(10)3-5-20)24-11(2)14(4-6-21)19(16)23/h7-9H,3-6H2,1-2H3
IUPAC Name
4,9-dichloro-3,8-bis(2-chloroethyl)-2,7-dimethylbenzo[g]quinoline
Common Name
Canonical SMILES (Daylight)
ClCCc1c(C)cc2c(c1Cl)cc1=[N]=[C](=C(C(=c1c2)Cl)CCCl)C
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273204
ChEMBL ID 1983405
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3:04:25 (hh:mm:ss)

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