C68H181N35 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EKBO
FormulaC68H181N35
IUPAC InChI Key
WIRXZTGRBHJPII-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C68H181N35/c69-1-11-79-16-20-84-27-51-97(46-7-75)54-33-90-34-56-99(48-9-77)57-38-94-43-68-103(63-31-87-23-19-82-14-4-72)66-42-92-36-55-98(47-8-76)52-28-88-24-25-89-32-61-101(60-29-85-21-17-80-12-2-70)64-40-93-37-58-100(49-10-78)59-39-95-44-67-102(62-30-86-22-18-81-13-3-71)65-41-91-35-53-96(45-6-74)50-26-83-15-5-73/h79-80,83,86-90,93-95H,1-76,81-82,84-85,91-92H2,77-78H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCNCC[NH2]CCN(CCNCCN(CCNCCN(CC[NH2]CCN(CCNCCN)CCN)CCNCC[NH2]CCN)CC[NH3])CCNCCNCCN(CC[NH2]CCN(CCNCCN(CCNCCN(CC[NH2]CCNCCN)CCN)CC[NH3])CCNCC[NH2]CCN)CCN
Number of atoms284
Net Charge8
Forcefieldmultiple
Molecule ID609059
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 Time2:49:03 (hh:mm:ss)

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