About 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline (PubChem CID 173386117) has the molecular formula C58H93N2+
and a molecular weight of 818.40 g/mol. Its IUPAC name is 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline.
Molecular Properties
| Compound Name | 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline |
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| PubChem CID | 173386117 |
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| Molecular Formula | C58H93N2+ |
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| Molecular Weight | 818.40 g/mol |
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| Exact Mass | 817.73 |
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| IUPAC Name | 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline |
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| SMILES | CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1 |
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| InChI | InChI=1S/C58H93N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-60(51-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-46-44-56(45-47-58)41-40-54-36-38-55(39-37-54)42-43-57-48-52-59(3)53-49-57/h36-49,52-53H,4-35,50-51H2,1-3H3/q+1 |
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| InChIKey | PACCUNUGVOYQLZ-UHFFFAOYSA-N |
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| XLogP | 18.18 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 818.40 |
| LogP ≤ 5 | 18.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The IUPAC name of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline (CID 173386117) is 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline.
What is the SMILES notation for 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The canonical SMILES for 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The InChIKey is PACCUNUGVOYQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H93N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-60(51-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-46-44-56(45-47-58)41-40-54-36-38-55(39-37-54)42-43-57-48-52-59(3)53-49-57/h36-49,52-53H,4-35,50-51H2,1-3H3/q+1.
What are the key properties of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline has a molecular weight of 818.40 g/mol, XLogP of 18.18, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline is sourced from PubChem (CID 173386117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).