C14H32N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)603C
FormulaC14H32N
IUPAC InChI Key
JRBRHPXBSPEPOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H32N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3
IUPAC Name
dodecyl-dimethylazanium
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCC[NH+](C)C
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID371246
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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Data

Current Processing StateCompleted
Total Processing Time3:00:09 (hh:mm:ss)

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