2,5-Bis({6-[ethyl(2-methoxybenzyl)amino]hexylamino)-1,4-benzoquinone | C38H56N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WHNS
FormulaC38H56N4O4
IUPAC InChI Key
VPXVPJQOPRBXPO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3
IUPAC Name
2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
Common Name2,5-Bis({6-[ethyl(2-methoxybenzyl)amino]hexylamino)-1,4-benzoquinone
Canonical SMILES (Daylight)
COc1c(cccc1)CN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)Cc1ccccc1OC)CC
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID328955
ChemSpider ID8092926
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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Topology History

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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Data

Current Processing StateCompleted
Total Processing Time0:05:54 (hh:mm:ss)

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