N,N'-BIS(3-AMINOPROPYL)-1,3-PROPANEDIAMINE | C9H28N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)027J
FormulaC9H28N4
IUPAC InChI Key
IPXGNDUULSVUJR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H28N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h1-9,12-13H2,10-11H3
IUPAC Name
Common NameN,N'-BIS(3-AMINOPROPYL)-1,3-PROPANEDIAMINE
Canonical SMILES (Daylight)
[NH3]CCC[NH2]CCC[NH2]CCC[NH3]
Number of atoms41
Net Charge4
Forcefieldmultiple
Molecule ID101247
ChemSpider ID70720
ChEMBL ID 91193
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time20:27:06 (hh:mm:ss)

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