C25H28N8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QVJJ
FormulaC25H28N8
IUPAC InChI Key
ODGATTWHSBCPGL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H28N8/c26-14-20-7-4-8-21(13-20)15-27-24-22-23(29-17-30-24)25(31-18-28-22)33-11-9-32(10-12-33)16-19-5-2-1-3-6-19/h1-8,13,17-18,27H,9-12,14-16,26H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCc1cccc(c1)CNC1=[N]=[CH]=[N]=C2C1=[N]=[CH]=[N]=C2N1CCN(CC1)Cc1ccccc1
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID1575595
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:04:01 (hh:mm:ss)

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