C44H75N2O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TCSO
FormulaC44H75N2O6P
IUPAC InChI Key
VVQRKQNDTQPQMU-CXAYMMGWSA-N
IUPAC InChI
InChI=1S/C44H75N2O6P/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-28-39(7)42(47)45-34-25-35-46-43(53(49,51-9-2)52-10-3)40-29-31-41(32-30-40)44(48)50-36-33-38(6)27-24-26-37(4)5/h26,29-33,43,46H,7-25,27-28,34-36H2,1-6H3,(H,45,47)/b38-33-/t43-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCC(=C)C(=O)NCCCN[C@@H](P(=O)(OCC)OCC)c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C
Number of atoms128
Net Charge0
Forcefieldmultiple
Molecule ID371340
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) 1000 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 Time0:26:31 (hh:mm:ss)

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