C56H78N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P9LJ
FormulaC56H78N2O2
IUPAC InChI Key
DQAXDMYWRWSCRC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C56H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-39-55(59)57(3,45-49-35-29-33-47-31-25-27-37-53(47)49)51-41-43-52(44-42-51)58(4,46-50-36-30-34-48-32-26-28-38-54(48)50)56(60)40-24-22-20-18-16-14-12-10-8-6-2/h25-38,41-44H,5-24,39-40,45-46H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC(=O)[N](c1ccc(cc1)[N](C(=O)CCCCCCCCCCCC)(Cc1cccc2c1cccc2)C)(Cc1cccc2c1cccc2)C
Number of atoms138
Net Charge2
Forcefieldmultiple
Molecule ID1156711
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:10 (hh:mm:ss)

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