1-(trimethyl-λ4-azanyl)dodecane | C15H34N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)THX6
FormulaC15H34N
IUPAC InChI Key
BTKRWKOMZMFTBD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3
IUPAC Name
Common Name1-(trimethyl-λ4-azanyl)dodecane
Canonical SMILES (Daylight)
CCCCCCCCCCCC[N](C)(C)C
Number of atoms50
Net Charge1
Forcefieldmultiple
Molecule ID371233
ChemSpider ID13578640
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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) 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:49:59 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

Compare All Topologies (5)RMSD Matrix (5)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
7605 C15H34N - 50 1 ATB -15.467 Compare with
21774 C15H34N - 50 1 ATB 14.870 Compare with
21030 C15H34N - 50 1 ATB 36.606 Compare with
341542 C15H34N - 50 1 ATB -16.291 Compare with
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Similar compounds (1-8 of 8)

Molid  Formula  Iupac  Atoms  Charge  Curation 
21774 C15H34N - 50 1 ATB
7605 C15H34N - 50 1 ATB
341542 C15H34N - 50 1 ATB
21030 C15H34N - 50 1 ATB
305478 C15H34N - 50 1 ATB
366469 C15H34N - 50 -1 Error
341458 C15H34N dodecyl-trimethylaza ... 50 0 Error
360944 C15H25N - 41 1 Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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