C42H107N21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3COQ
FormulaC42H107N21
IUPAC InChI Key
MOCMJALAAQNLRK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H107N21/c1-2-54(14-3-43)25-26-56(17-6-46)29-30-58(19-8-48)33-34-60(21-10-50)37-38-62(23-12-52)41-42-63(24-13-53)40-39-61(22-11-51)36-35-59(20-9-49)32-31-57(18-7-47)28-27-55(15-4-44)16-5-45/h2-53H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCN(CCN(CCN(CCN(CCN(CCN)CC)CCN)CCN)CCN)CCN(CCN(CCN(CCN(CCN(CCN)CCN)CCN)CCN)CCN)CCN
Number of atoms170
Net Charge0
Forcefieldmultiple
Molecule ID362011
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 Time0:18:09 (hh:mm:ss)

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