(2S)-1-(2-Chloroethyl)-2-(chloromethyl)piperidine | C8H15Cl2N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GKS6
FormulaC8H15Cl2N
IUPAC InChI Key
FSVDTNBPMLPMBN-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C8H15Cl2N/c9-4-6-11-5-2-1-3-8(11)7-10/h8H,1-7H2/t8-/m0/s1
IUPAC Name
Common Name(2S)-1-(2-Chloroethyl)-2-(chloromethyl)piperidine
Canonical SMILES (Daylight)
ClCCN1CCCC[C@H]1CCl
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID110218
ChemSpider ID34995442
ChEMBL ID 2009730
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time7:14:19 (hh:mm:ss)

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