C51H64N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F5SI
FormulaC51H64N4O
IUPAC InChI Key
HVWJJKAXMBNUMV-ASCXDLCUSA-N
IUPAC InChI
InChI=1S/C51H67N4O/c1-50(2)45(54(5)43-29-27-39-20-10-12-22-41(39)48(43)50)31-25-37-18-17-19-38(36-37)26-32-46-51(3,4)49-42-23-13-11-21-40(42)28-30-44(49)55(46)35-16-8-9-24-47(56)53-34-15-7-6-14-33-52/h10-13,20-23,25-31,46H,6-9,14-19,24,32-36H2,1-5,52H3,(H,53,56)/b37-25+,38-26+,45-31+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)ccc1c2C(C)(C)/C(=C\C=C/2\C/C(=C/C[C@H]3N(c4ccc5c(cccc5)c4C3(C)C)CCCCCC(=O)NCCCCCC[NH3])/CCC2)/N1C
Number of atoms120
Net Charge2
Forcefieldmultiple
Molecule ID2048790
Visibility Public
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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 Time0:06:17 (hh:mm:ss)

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