About 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride
2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride (PubChem CID 158708878) has the molecular formula C26H30Cl4N4O2
and a molecular weight of 572.36 g/mol. Its IUPAC name is 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride.
Molecular Properties
| Compound Name | 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride |
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| PubChem CID | 158708878 |
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| Molecular Formula | C26H30Cl4N4O2 |
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| Molecular Weight | 572.36 g/mol |
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| Exact Mass | 570.11 |
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| IUPAC Name | 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride |
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| SMILES | CCCO[n+]1ccc(-c2cc[n+](C)cc2)cc1.ClCCOCl.[Cl-].[Cl-].c1cc(-c2ccncc2)ccn1 |
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| InChI | InChI=1S/C14H18N2O.C10H8N2.C2H4Cl2O.2ClH/c1-3-12-17-16-10-6-14(7-11-16)13-4-8-15(2)9-5-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;3-1-2-5-4;;/h4-11H,3,12H2,1-2H3;1-8H;1-2H2;2*1H/q+2;;;;/p-2 |
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| InChIKey | DWRIFXFRJLAMRW-UHFFFAOYSA-L |
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| XLogP | -1.15 |
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| TPSA | 52.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.36 |
| LogP ≤ 5 | -1.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride?
The IUPAC name of 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride (CID 158708878) is 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride.
What is the SMILES notation for 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride?
The canonical SMILES for 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride is CCCO[n+]1ccc(-c2cc[n+](C)cc2)cc1.ClCCOCl.[Cl-].[Cl-].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride?
The InChIKey is DWRIFXFRJLAMRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18N2O.C10H8N2.C2H4Cl2O.2ClH/c1-3-12-17-16-10-6-14(7-11-16)13-4-8-15(2)9-5-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;3-1-2-5-4;;/h4-11H,3,12H2,1-2H3;1-8H;1-2H2;2*1H/q+2;;;;/p-2.
What are the key properties of 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride?
2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride has a molecular weight of 572.36 g/mol, XLogP of -1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl hypochlorite;1-methyl-4-(1-propoxypyridin-1-ium-4-yl)pyridin-1-ium;4-pyridin-4-ylpyridine;dichloride is sourced from PubChem (CID 158708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).