C48H100N2O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WSZ1
FormulaC48H100N2O6S2
IUPAC InChI Key
QCHFIFJFOHRLLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H106N2O6S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-49(7-3,45-47-57(51,52)53)43-39-40-44-50(8-4,46-48-58(54,55)56)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h51-56H,5-48H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC[N](CCS(O)(O)O)(CCCC[N](CCS(O)(O)O)(CCCCCCCCCCCCCCCCCC)CC)CC
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID27954
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 (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 Time0:43:10 (hh:mm:ss)

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