C54H101N9O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)11BW
FormulaC54H101N9O10
IUPAC InChI Key
ATRFUTQFXMAFPO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C54H101N9O10/c55-37-19-1-10-28-46(64)56-38-20-2-11-29-47(65)57-39-21-3-12-30-48(66)58-40-22-4-13-31-49(67)59-41-23-5-14-32-50(68)60-42-24-6-15-33-51(69)61-43-25-7-16-34-52(70)62-44-26-8-17-35-53(71)63-45-27-9-18-36-54(72)73/h1-45,55H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H,72,73)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
Number of atoms174
Net Charge0
Forcefieldmultiple
Molecule ID364776
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:58:39 (hh:mm:ss)

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