4,4'-Bipyridine-2,2'-dicarboximidamide | C12H12N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KN78
FormulaC12H12N6
IUPAC InChI Key
ITRVKAPMDZYLIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16N6/c13-11(14)9-5-7(1-3-17-9)8-2-4-18-10(6-8)12(15)16/h1-4H,5-6,13-16H2
IUPAC Name
4-(2-carbamimidoylpyridin-4-yl)pyridine-2-carboximidamide
Common Name4,4'-Bipyridine-2,2'-dicarboximidamide
Canonical SMILES (Daylight)
NC(=N)[C]1=[N]=CC=C(C=1)C1=CC=[N]=[C](=C1)C(=N)N
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID159116
ChemSpider ID8439147
ChEMBL ID 433513
Visibility Public
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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
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1 day, 21:03:28 (hh:mm:ss)

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