C22H35N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6Z87
FormulaC22H35N2
IUPAC InChI Key
SGYSFNYZWQELPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H35N2/c1-3-4-5-6-7-8-9-10-11-14-17-24-19(2)18-21(23)20-15-12-13-16-22(20)24/h12-13,15-16,18H,3-11,14,17,23H2,1-2H3
IUPAC Name
1-dodecyl-2-methylquinolin-1-ium-4-amine
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568830
ChEMBL ID 2110860
Visibility Public
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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 Time4 days, 11:35:52 (hh:mm:ss)

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