C20H23N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I04V
FormulaC20H23N3
IUPAC InChI Key
VYTBRAXFCNMUTQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H23N3/c1-11-6-7-17(13(3)8-11)23-18-10-14(4)22-20-15(5)12(2)9-16(21)19(18)20/h6-10,23H,21H2,1-5H3
IUPAC Name
N-(2,4-dimethylphenyl)-2,7,8-trimethylquinoline-4,5-diamine
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)C)NC1=CC(=[N]=[C]2=C(C(=CC(=C12)N)C)C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1950539
ChEMBL ID 2094555
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 Time2:04:26 (hh:mm:ss)

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