C26H28ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZCF7
FormulaC26H28ClNO2
IUPAC InChI Key
WNUKTWFSBYXJCH-OCEACIFDSA-N
IUPAC InChI
InChI=1S/C26H29ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18,29H,3-4,19-20H2,1-2H3/b26-25+
IUPAC Name
2-[4-[(E)-2-chloro-1,2-di(phenyl)ethenyl]phenoxy]-N,N-diethylethanamine oxide
Common Name
Canonical SMILES (Daylight)
CC[N+](CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)(CC)[O-]
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568849
ChEMBL ID 2104143
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 Time4 days, 11:24:31 (hh:mm:ss)

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