C85H150N10O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1JRC
FormulaC85H150N10O10
IUPAC InChI Key
BNVLRAHZKXOEDA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C85H150N10O10/c1-86(2,3)31-41-96-76-56-67-52-69-59-81(101-46-36-91(16,17)18)71(61-80(69)100-45-35-90(13,14)15)54-73-63-85(105-50-40-95(28,29)30)75(65-84(73)104-49-39-94(25,26)27)55-74-64-82(102-47-37-92(19,20)21)72(62-83(74)103-48-38-93(22,23)24)53-70-60-78(98-43-33-88(7,8)9)68(58-79(70)99-44-34-89(10,11)12)51-66(76)57-77(67)97-42-32-87(4,5)6/h56-65H,31-55H2,1-30H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[N](CCOc1cc2Cc3cc(OCC[N](C)(C)C)c(cc3OCC[N](C)(C)C)Cc3cc(OCC[N](C)(C)C)c(cc3OCC[N](C)(C)C)Cc3c(cc(Cc4c(cc(Cc1cc2OCC[N](C)(C)C)c(OCC[N](C)(C)C)c4)OCC[N](C)(C)C)c(OCC[N](C)(C)C)c3)OCC[N](C)(C)C)(C)C
Number of atoms255
Net Charge10
Forcefieldmultiple
Molecule ID363417
Visibility Public
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Format

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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 Time3:56:14 (hh:mm:ss)

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