About N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline
N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline (PubChem CID 123758990) has the molecular formula C36H44F2N4S2+2
and a molecular weight of 634.91 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline.
Molecular Properties
| Compound Name | N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline |
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| PubChem CID | 123758990 |
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| Molecular Formula | C36H44F2N4S2+2 |
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| Molecular Weight | 634.91 g/mol |
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| Exact Mass | 634.30 |
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| IUPAC Name | N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline |
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| SMILES | CC[n+]1ccc(C=Cc2ccccc2N(C)CCSSCCN(C)c2ccccc2CCc2cc[n+](CC)c(F)c2)cc1F |
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| InChI | InChI=1S/C36H44F2N4S2/c1-5-41-21-19-29(27-35(41)37)15-17-31-11-7-9-13-33(31)39(3)23-25-43-44-26-24-40(4)34-14-10-8-12-32(34)18-16-30-20-22-42(6-2)36(38)28-30/h7-15,17,19-22,27-28H,5-6,16,18,23-26H2,1-4H3/q+2 |
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| InChIKey | AVOQDFBBFYDFEK-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 14.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.91 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline?
The IUPAC name of N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline (CID 123758990) is N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline.
What is the SMILES notation for N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline?
The canonical SMILES for N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline is CC[n+]1ccc(C=Cc2ccccc2N(C)CCSSCCN(C)c2ccccc2CCc2cc[n+](CC)c(F)c2)cc1F.
What is the InChIKey of N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline?
The InChIKey is AVOQDFBBFYDFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4S2/c1-5-41-21-19-29(27-35(41)37)15-17-31-11-7-9-13-33(31)39(3)23-25-43-44-26-24-40(4)34-14-10-8-12-32(34)18-16-30-20-22-42(6-2)36(38)28-30/h7-15,17,19-22,27-28H,5-6,16,18,23-26H2,1-4H3/q+2.
What are the key properties of N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline?
N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline has a molecular weight of 634.91 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline is sourced from PubChem (CID 123758990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).