4-Dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran | C19H17N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RQ7P
FormulaC19H17N3O
IUPAC InChI Key
YLYPIBBGWLKELC-RMKNXTFCSA-N
IUPAC InChI
InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3/b9-6+
IUPAC Name
2-[2-[2-(4-dimethylaminophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile 2-[2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
Common Name4-Dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran
Canonical SMILES (Daylight)
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID714640
Tautomer Group IDNone
ChemSpider ID599702
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time9:14:05 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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Compare All Topologies (2)RMSD Matrix (2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
311172 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB 0.000 Compare with
714640 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB 7.396 Compare with
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Similar compounds (1-1 of 1)

Molid > Formula  Iupac  Atoms  Charge  Curation 
311172 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB
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