N,N'-Diallyl-1,3-propanediamine | C9H18N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z1NY
FormulaC9H18N2
IUPAC InChI Key
AXZLGJYOBMKFHV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H18N2/c1-3-6-10-8-5-9-11-7-4-2/h3-4,10-11H,1-2,5-9H2
IUPAC Name
N,N'-di(prop-2-enyl)propane-1,3-diamine
Common NameN,N'-Diallyl-1,3-propanediamine
Canonical SMILES (Daylight)
C=CCNCCCNCC=C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID39125
ChemSpider ID8806096
ChEMBL ID 368925
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time13:19:10 (hh:mm:ss)

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