2-[3-(diethylamino)-6-(diethyl-λ5-azanylidene)xanthen-9-yl]benzoicacid | C28H31N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8JBL
FormulaC28H31N2O3
IUPAC InChI Key
AGCPHOZQIZDSRS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18,27H,5-8H2,1-4H3,(H,31,32)
IUPAC Name
Common Name2-[3-(diethylamino)-6-(diethyl-λ5-azanylidene)xanthen-9-yl]benzoicacid
Canonical SMILES (Daylight)
CCN([C@H]1C=C[C@@H]2C(=C1)OC1=C[C@@H](C=CC1=C2c1ccccc1C(=O)O)N(CC)CC)CC
Number of atoms64
Net Charge1
Forcefieldmultiple
Molecule ID2051462
ChemSpider ID19048094
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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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:00:15 (hh:mm:ss)

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