Dipropyl1,6-hexanediylbiscarbamate | C14H28N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C2A0
FormulaC14H28N2O4
IUPAC InChI Key
MTUQBTMHQOTPRM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H28N2O4/c1-3-11-19-13(17)15-9-7-5-6-8-10-16-14(18)20-12-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)
IUPAC Name
propyl N-[6-(propoxycarbonylamino)hexyl]carbamate
Common NameDipropyl1,6-hexanediylbiscarbamate
Canonical SMILES (Daylight)
CCCOC(=O)NCCCCCCNC(=O)OCCC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2051307
ChemSpider ID3546669
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 (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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:10:06 (hh:mm:ss)

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