About 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline
4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline (PubChem CID 56850125) has the molecular formula C49H67FN4O11
and a molecular weight of 906.09 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline.
Molecular Properties
| Compound Name | 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline |
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| PubChem CID | 56850125 |
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| Molecular Formula | C49H67FN4O11 |
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| Molecular Weight | 906.09 g/mol |
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| Exact Mass | 905.48 |
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| IUPAC Name | 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline |
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| SMILES | CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCC[18F])nc2)cc1 |
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| InChI | InChI=1S/C49H67FN4O11/c1-51-45-13-7-41(8-14-45)3-5-43-11-17-48(53-37-43)64-35-33-59-27-25-55-21-23-57-29-31-61-39-47(63-20-19-50)40-62-32-30-58-24-22-56-26-28-60-34-36-65-49-18-12-44(38-54-49)6-4-42-9-15-46(52-2)16-10-42/h3-18,37-38,47,51-52H,19-36,39-40H2,1-2H3/b5-3+,6-4+/i50-1 |
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| InChIKey | IMAJVVMFXGCMHD-UGRQAPGZSA-N |
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| XLogP | 6.85 |
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| TPSA | 151.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 906.09 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
The IUPAC name of 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline (CID 56850125) is 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline.
What is the SMILES notation for 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
The canonical SMILES for 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline is CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCC[18F])nc2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
The InChIKey is IMAJVVMFXGCMHD-UGRQAPGZSA-N. The full InChI is InChI=1S/C49H67FN4O11/c1-51-45-13-7-41(8-14-45)3-5-43-11-17-48(53-37-43)64-35-33-59-27-25-55-21-23-57-29-31-61-39-47(63-20-19-50)40-62-32-30-58-24-22-56-26-28-60-34-36-65-49-18-12-44(38-54-49)6-4-42-9-15-46(52-2)16-10-42/h3-18,37-38,47,51-52H,19-36,39-40H2,1-2H3/b5-3+,6-4+/i50-1.
What are the key properties of 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline has a molecular weight of 906.09 g/mol, XLogP of 6.85, 39 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline is sourced from PubChem (CID 56850125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).