About (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
(NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (PubChem CID 135889836) has the molecular formula C14H17Cl2N3O2S
and a molecular weight of 362.28 g/mol. Its IUPAC name is (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
Molecular Properties
| Compound Name | (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride |
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| PubChem CID | 135889836 |
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| Molecular Formula | C14H17Cl2N3O2S |
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| Molecular Weight | 362.28 g/mol |
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| Exact Mass | 361.04 |
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| IUPAC Name | (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride |
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| SMILES | CSc1ccc[n+](COC[n+]2ccc(/C=N/O)cc2)c1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C14H16N3O2S.2ClH/c1-20-14-3-2-6-17(10-14)12-19-11-16-7-4-13(5-8-16)9-15-18;;/h2-10H,11-12H2,1H3;2*1H/q+1;;/p-1 |
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| InChIKey | DFHOFZCYJXUGPD-UHFFFAOYSA-M |
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| XLogP | -4.57 |
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| TPSA | 49.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 22 |
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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 | 362.28 |
| LogP ≤ 5 | -4.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (CID 135889836) is (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is CSc1ccc[n+](COC[n+]2ccc(/C=N/O)cc2)c1.[Cl-].[Cl-].
What is the InChIKey of (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The InChIKey is DFHOFZCYJXUGPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N3O2S.2ClH/c1-20-14-3-2-6-17(10-14)12-19-11-16-7-4-13(5-8-16)9-15-18;;/h2-10H,11-12H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
(NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride has a molecular weight of 362.28 g/mol, XLogP of -4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135889836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).