About 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium (PubChem CID 24742090) has the molecular formula C20H30N2O3+2
and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium.
Molecular Properties
| Compound Name | 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium |
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| PubChem CID | 24742090 |
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| Molecular Formula | C20H30N2O3+2 |
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| Molecular Weight | 346.47 g/mol |
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| Exact Mass | 346.22 |
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| IUPAC Name | 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium |
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| SMILES | Cc1ccc[n+](CCOCCOCCOCC[n+]2cccc(C)c2)c1 |
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| InChI | InChI=1S/C20H30N2O3/c1-19-5-3-7-21(17-19)9-11-23-13-15-25-16-14-24-12-10-22-8-4-6-20(2)18-22/h3-8,17-18H,9-16H2,1-2H3/q+2 |
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| InChIKey | ANPCJAHENOJKKG-UHFFFAOYSA-N |
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| XLogP | 1.63 |
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| TPSA | 35.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 346.47 |
| LogP ≤ 5 | 1.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium?
The IUPAC name of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium (CID 24742090) is 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium.
What is the SMILES notation for 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium?
The canonical SMILES for 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium is Cc1ccc[n+](CCOCCOCCOCC[n+]2cccc(C)c2)c1.
What is the InChIKey of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium?
The InChIKey is ANPCJAHENOJKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19-5-3-7-21(17-19)9-11-23-13-15-25-16-14-24-12-10-22-8-4-6-20(2)18-22/h3-8,17-18H,9-16H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium?
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium has a molecular weight of 346.47 g/mol, XLogP of 1.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium is sourced from PubChem (CID 24742090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).