C18H30O3SNa | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QAIW
FormulaC18H30O3SNa
IUPAC InChI Key
PWGLGXIVANJXJD-UHFFFAOYSA-M
IUPAC InChI
InChI=1S/C18H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16,19-21H,2-12H2,1H3;/q;+1/p-1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCc1ccc(cc1)S(O[Na])(O)O
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID701537
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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Data

Current Processing StateCompleted
Total Processing Time0:02:02 (hh:mm:ss)

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