C38H48Br2N6O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NV32
FormulaC38H48Br2N6O2S2
IUPAC InChI Key
MMHMXSXNFIVKNB-NGGBVGMDSA-N
IUPAC InChI
InChI=1S/C38H54Br2N6O2S2/c1-41-23-25-43(27-41)19-11-7-3-5-9-13-21-45-35(29-15-17-31(39)49-29)33-34(37(45)47)36(30-16-18-32(40)50-30)46(38(33)48)22-14-10-6-4-8-12-20-44-26-24-42(2)28-44/h15-18,23-26,33-36H,3-14,19-22,27-28H2,1-2H3/t33-,34-,35?,36?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1cc[n+](c1)CCCCCCCCN1C(=[O-])[C@@H]2[C@H]([C@H]1c1ccc(s1)Br)C(=[O-])N([C@@H]2c1ccc(s1)Br)CCCCCCCC[n+]1ccn(c1)C
Number of atoms98
Net Charge2
Forcefieldmultiple
Molecule ID342070
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:10 (hh:mm:ss)

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