C33H39N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ETP1
FormulaC33H39N3
IUPAC InChI Key
XSUHEJOQTJYXBD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C33H41N3/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5/h11-24,33-34H,6-10H2,1-5H3
IUPAC Name
4-[bis(4-diethylaminophenyl)methyl]-N-ethylnaphthalen-1-amine
Common Name
Canonical SMILES (Daylight)
CCNc1ccc(c2c1cccc2)C(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID2051482
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:00:21 (hh:mm:ss)

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