About bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate
bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate (PubChem CID 87833273) has the molecular formula C54H52N4O6
and a molecular weight of 853.03 g/mol. Its IUPAC name is bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate.
Molecular Properties
| Compound Name | bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate |
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| PubChem CID | 87833273 |
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| Molecular Formula | C54H52N4O6 |
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| Molecular Weight | 853.03 g/mol |
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| Exact Mass | 852.39 |
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| IUPAC Name | bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate |
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| SMILES | O=C(/C=C/C(=O)ON(c1ccccc1)c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1)ON(c1ccccc1)c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1 |
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| InChI | InChI=1S/C54H52N4O6/c59-53(63-57(45-7-3-1-4-8-45)47-19-11-39(12-20-47)41-15-23-49(24-16-41)61-51-37-55-33-29-43(51)30-34-55)27-28-54(60)64-58(46-9-5-2-6-10-46)48-21-13-40(14-22-48)42-17-25-50(26-18-42)62-52-38-56-35-31-44(52)32-36-56/h1-28,43-44,51-52H,29-38H2/b28-27+ |
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| InChIKey | JRJCIDONRDURNP-BYYHNAKLSA-N |
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| XLogP | 10.42 |
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| TPSA | 84.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 853.03 |
| LogP ≤ 5 | 10.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate?
The IUPAC name of bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate (CID 87833273) is bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate.
What is the SMILES notation for bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate?
The canonical SMILES for bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate is O=C(/C=C/C(=O)ON(c1ccccc1)c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1)ON(c1ccccc1)c1ccc(-c2ccc(OC3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate?
The InChIKey is JRJCIDONRDURNP-BYYHNAKLSA-N. The full InChI is InChI=1S/C54H52N4O6/c59-53(63-57(45-7-3-1-4-8-45)47-19-11-39(12-20-47)41-15-23-49(24-16-41)61-51-37-55-33-29-43(51)30-34-55)27-28-54(60)64-58(46-9-5-2-6-10-46)48-21-13-40(14-22-48)42-17-25-50(26-18-42)62-52-38-56-35-31-44(52)32-36-56/h1-28,43-44,51-52H,29-38H2/b28-27+.
What are the key properties of bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate?
bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate has a molecular weight of 853.03 g/mol, XLogP of 10.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate is sourced from PubChem (CID 87833273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).