C42H56Br2N6O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RXXF
FormulaC42H56Br2N6O2S2
IUPAC InChI Key
VFDMISMIYOXNFL-NCGJDJSNSA-N
IUPAC InChI
InChI=1S/C42H62Br2N6O2S2/c1-45-27-29-47(31-45)23-15-11-7-3-5-9-13-17-25-49-39(33-19-21-35(43)53-33)37-38(41(49)51)40(34-20-22-36(44)54-34)50(42(37)52)26-18-14-10-6-4-8-12-16-24-48-30-28-46(2)32-48/h19-22,27-30,37-40H,3-18,23-26,31-32H2,1-2H3/t37-,38-,39-,40?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1cc[n+](c1)CCCCCCCCCCN1C(=[O-])[C@@H]2[C@H]([C@H]1c1ccc(s1)Br)C(=[O-])N([C@@H]2c1ccc(s1)Br)CCCCCCCCCC[n+]1ccn(c1)C
Number of atoms110
Net Charge2
Forcefieldmultiple
Molecule ID342081
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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Data

Current Processing StateCompleted
Total Processing Time0:16:02 (hh:mm:ss)

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