C84H132N16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)16ZS
FormulaC84H132N16O4
IUPAC InChI Key
ICSUWMWNXJBZRN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C84H140N16O4/c1-17-21-25-29-33-37-101-81-69-41-65(53-93-57-77(85-89-93)61-97(5,6)7)42-70(81)50-72-44-67(55-95-59-79(87-91-95)63-99(11,12)13)46-74(83(72)103-39-35-31-27-23-19-3)52-76-48-68(56-96-60-80(88-92-96)64-100(14,15)16)47-75(84(76)104-40-36-32-28-24-20-4)51-73-45-66(54-94-58-78(86-90-94)62-98(8,9)10)43-71(49-69)82(73)102-38-34-30-26-22-18-2/h41-48,89-92H,17-40,49-64H2,1-16H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCOc1c2cc(cc1Cc1cc(CN3NN=C(C3)C[N](C)(C)C)cc(c1OCCCCCCC)Cc1c(c(Cc3c(c(C2)cc(CN2NN=C(C2)C[N](C)(C)C)c3)OCCCCCCC)cc(c1)CN1NN=C(C1)C[N](C)(C)C)OCCCCCCC)CN1NN=C(C1)C[N](C)(C)C
Number of atoms236
Net Charge4
Forcefieldmultiple
Molecule ID610560
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:12:04 (hh:mm:ss)

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