C84H104N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LLVE
FormulaC84H104N3
IUPAC InChI Key
HODBLUINWHOXCN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C84H104N3/c1-85(2,57-20-12-6-9-17-30-64-39-42-73-48-45-67-33-27-36-70-51-54-76(64)82(73)79(67)70)59-22-15-25-62-87(5,61-24-14-8-11-19-32-66-41-44-75-50-47-69-35-29-38-72-53-56-78(66)84(75)81(69)72)63-26-16-23-60-86(3,4)58-21-13-7-10-18-31-65-40-43-74-49-46-68-34-28-37-71-52-55-77(65)83(74)80(68)71/h27-29,33-56H,6-26,30-32,57-63H2,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[N+](CCCCC[N+](CCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)(C)C)(CCCCC[N+](CCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)(C)C)CCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
Number of atoms191
Net Charge3
Forcefieldmultiple
Molecule ID363531
Visibility Public
Molecule Tags

Format

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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 (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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:32:10 (hh:mm:ss)

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