1,1'-(1,10-Decanediyl)bis(2-methyl-1,2-dihydro-4-quinolinamine) | C30H40N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5544
FormulaC30H40N4
IUPAC InChI Key
MNJJKHQTSIWJCG-WOKNPCPGSA-N
IUPAC InChI
InChI=1S/C30H42N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-23,28H,3-8,13-14,19-20,31-32H2,1-2H3/t23?,28-/m0/s1
IUPAC Name
Common Name1,1'-(1,10-Decanediyl)bis(2-methyl-1,2-dihydro-4-quinolinamine)
Canonical SMILES (Daylight)
CC1=C[C@@H](N)c2ccccc2N1CCCCCCCCCCN1[C@@H](C=C(c2c1cccc2)N)C
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID313713
ChemSpider ID375712
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time4:30:45 (hh:mm:ss)

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