C30H22N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y7S9
FormulaC30H22N4O4
IUPAC InChI Key
RRMOGJUANGHNMW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H22N4O4/c35-27(31-17-9-11-25-21(15-17)29(37)19-5-1-3-7-23(19)33-25)13-14-28(36)32-18-10-12-26-22(16-18)30(38)20-6-2-4-8-24(20)34-26/h1-12,15-16H,13-14H2,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
IUPAC Name
N,N'-bis(9-oxo-10H-acridin-2-yl)butanediamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc2c(c1)c(=O)c1c([nH]2)cccc1)CCC(=O)Nc1ccc2c(c1)c(=O)c1c([nH]2)cccc1
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID606862
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time0:04:08 (hh:mm:ss)

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