2-(trimethyl-λ5-azanyl)ethylprop-2-enoate | C8H16NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M8WA
FormulaC8H16NO2
IUPAC InChI Key
RQWIXNCEKREWNG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H16NO2/c1-5-8(10)11-7-6-9(2,3)4/h5H,1,6-7H2,2-4H3
IUPAC Name
trimethyl-(2-prop-2-enoyloxyethyl)azanium
Common Name2-(trimethyl-λ5-azanyl)ethylprop-2-enoate
Canonical SMILES (Daylight)
C=CC(=O)OCC[N+](C)(C)C
Number of atoms27
Net Charge1
Forcefieldmultiple
Molecule ID2052195
ChemSpider ID21489686
ChEMBL ID 3306057
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time1:40:03 (hh:mm:ss)

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