C49H93N7O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L4P8
FormulaC49H93N7O7
IUPAC InChI Key
POMOJKJRUCNSPB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C49H93N7O7/c1-10-17-24-43(57)50(8)31-33-52(45(59)26-19-12-3)35-37-54(47(61)28-21-14-5)39-41-56(49(63)30-23-16-7)42-40-55(48(62)29-22-15-6)38-36-53(46(60)27-20-13-4)34-32-51(9)44(58)25-18-11-2/h10-42H2,1-9H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC(=O)N(CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)C)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)C
Number of atoms156
Net Charge0
Forcefieldmultiple
Molecule ID355825
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:16:12 (hh:mm:ss)

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