C42H90N4O21Si2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5C7U
FormulaC42H90N4O21Si2
IUPAC InChI Key
XRVXOTRDFIFXNP-ZAQUEYBZSA-N
IUPAC InChI
InChI=1S/C42H90N4O21Si2/c1-39(45-41(47)43-9-7-35-68(49,51-3)52-4)37-66-33-31-64-29-27-62-25-23-60-21-19-58-17-15-56-13-11-55-12-14-57-16-18-59-20-22-61-24-26-63-28-30-65-32-34-67-38-40(2)46-42(48)44-10-8-36-69(50,53-5)54-6/h39-40,49-50H,7-38H2,1-6H3,(H2,43,45,47)(H2,44,46,48)/t39-,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](NC(=O)NCCC[Si](O)(OC)OC)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[C@@H](NC(=O)NCCC[Si](O)(OC)OC)C
Number of atoms159
Net Charge0
Forcefieldmultiple
Molecule ID304245
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 Time1:40:09 (hh:mm:ss)

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