C38H70N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MLEP
FormulaC38H70N2O4
IUPAC InChI Key
YGUBPKLZNUSNBN-BHVANESWSA-N
IUPAC InChI
InChI=1S/C38H70N2O4/c1-5-7-9-11-13-15-17-19-21-26-30-37(43)39(3,33-41)32-36(35-28-24-23-25-29-35)40(4,34-42)38(44)31-27-22-20-18-16-14-12-10-8-6-2/h23-25,28-29,36,41-42H,5-22,26-27,30-34H2,1-4H3/t36-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC(=O)[N](C[C@H]([N](C(=O)CCCCCCCCCCCC)(CO)C)c1ccccc1)(CO)C
Number of atoms114
Net Charge2
Forcefieldmultiple
Molecule ID1156732
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 Time0:06:03 (hh:mm:ss)

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