C50H82 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WVDO
FormulaC50H82
IUPAC InChI Key
BDPCZLHDTXKTID-FJLNBZGDSA-N
IUPAC InChI
InChI=1S/C50H82/c1-13-42(4)24-15-26-44(6)28-17-30-46(8)32-19-34-48(10)36-21-38-50(12)40-22-39-49(11)37-20-35-47(9)33-18-31-45(7)29-16-27-43(5)25-14-23-41(2)3/h13,23,26-27,30-31,34-35,38-39H,14-22,24-25,28-29,32-33,36-37,40H2,1-12H3/b42-13-,43-27+,44-26-,45-31+,46-30-,47-35-,48-34-,49-39-,50-38-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID701766
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 Time0:26:07 (hh:mm:ss)

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