C17H28N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q082
FormulaC17H28N2
IUPAC InChI Key
BWBWROQBBREWIZ-ZYGGUILKSA-N
IUPAC InChI
InChI=1S/C17H28N2/c1-18(2,3)14-11-15(19(4,5)6)17-13-10-8-7-9-12(13)16(14)17/h7-10,14-17H,11H2,1-6H3/t14-,15+,16+,17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[N+]([C@@H]1C[C@@H]([C@@H]2[C@H]1c1c2cccc1)[N+](C)(C)C)(C)C
Number of atoms47
Net Charge2
Forcefieldmultiple
Molecule ID2016739
ChEMBL ID 2009609
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:10:43 (hh:mm:ss)

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