C24H42N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)53B8
FormulaC24H42N2O2S
IUPAC InChI Key
LZSDUNKFVUSOQF-DORXLWPQSA-N
IUPAC InChI
InChI=1S/C24H42N2O2S/c1-3-4-5-6-7-8-9-10-11-15-22(17-14-19-29)16-12-13-18-26-20-21(2)23(27)25-24(26)28/h7-8,20,22,29H,3-6,9-19H2,1-2H3,(H,25,27,28)/b8-7+/t22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC/C=C/CCCC[C@@H](CCCCn1cc(C)c(=O)[nH]c1=O)CCCS
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID2049285
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 (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 Time0:03:06 (hh:mm:ss)

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