C19H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G04J
FormulaC19H22N4O2
IUPAC InChI Key
NTRUETIEEYGHBH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23N4O2/c1-12-6-4-7-13-16(20)14-8-5-9-15(18(14)22-17(12)13)19(24)21-10-11-23(2,3)25/h4-9,25H,10-11,20H2,1-3H3,(H,21,24)
IUPAC Name
2-[(9-amino-5-methylacridine-4-carbonyl)amino]-N,N-dimethylethanamine oxide
Common Name
Canonical SMILES (Daylight)
O=C(C1=[C]2=[N]=c3c(C)cccc3=C(C2=CC=C1)N)NCC[N+](C)(C)[O-]
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016755
ChEMBL ID 2010285
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 Time2:22:27 (hh:mm:ss)

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