C26H28N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KEHM
FormulaC26H28N6
IUPAC InChI Key
YKAAMEJUALBDJD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H32N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-5,10-16H,6-9,17-22H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=CCC(=[N]=C1)CN(CC1=[N]=CCC=C1)CCN(CC1=[N]=CCC=C1)CC1=[N]=CCC=C1
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID1824557
Visibility Public
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Format

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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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Current Processing StateCompleted
Total Processing Time0:03:41 (hh:mm:ss)

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