C18H28N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T3F4
FormulaC18H28N2
IUPAC InChI Key
IAJAMUZSIULCAK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H28N2/c1-2-3-4-5-6-7-8-9-10-15-18-19-16-13-11-12-14-17(16)20-18/h11-14,19H,2-10,15H2,1H3
IUPAC Name
2-undecyl-1H-benzimidazole
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCC1=[N]=[C]2=CC=CC=C2N1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048694
ChEMBL ID 158007
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:27:07 (hh:mm:ss)

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