C31H61N7O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y6TN
FormulaC31H61N7O3
IUPAC InChI Key
HCFMHHVLFHJRTH-HJWRWDBZSA-N
IUPAC InChI
InChI=1S/C31H61N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-18-20-36(26-29(32)39)22-24-38(28-31(34)41)25-23-37(21-19-35)27-30(33)40/h8-9H,2-7,10-28H2,1H3,(H2,32,39)(H2,33,40)(H2,34,41)/b9-8-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC/C=C\CCCCCCCCN1CCN(CC(=O)N)CCN(CC(=O)N)CCN(CC1)CC(=O)N
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID1918271
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 Time0:06:45 (hh:mm:ss)

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