C108H158N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WRRW
FormulaC108H158N4O4
IUPAC InChI Key
XISDVEKUFJFADJ-AWYVSUOVSA-N
IUPAC InChI
InChI=1S/C108H158N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-85-113-93-69-61-89(62-70-93)105-97-77-79-99(109-97)106(90-63-71-94(72-64-90)114-86-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)101-81-83-103(111-101)108(92-67-75-96(76-68-92)116-88-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)104-84-82-102(112-104)107(100-80-78-98(105)110-100)91-65-73-95(74-66-91)115-87-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,109,112H,5-60,85-88H2,1-4H3/b105-97-,105-98-,106-99-,106-101-,107-100-,107-102-,108-103-,108-104-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCOc1ccc(cc1)/C/1=[C]\2/[N]=C(C=C2)/C(=c\2/cc/c(=C(/C3=[N]/[C](=C(\c4[nH]c1cc4)/c1ccc(cc1)OCCCCCCCCCCCCCCCC)/C=C3)\c1ccc(cc1)OCCCCCCCCCCCCCCCC)/[nH]2)/c1ccc(cc1)OCCCCCCCCCCCCCCCC
Number of atoms274
Net Charge0
Forcefieldmultiple
Molecule ID363361
Visibility Public
Molecule Tags

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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Current Processing StateCompleted
Total Processing Time0:40:09 (hh:mm:ss)

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