About (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
(NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (PubChem CID 135925401) has the molecular formula C16H21Cl2N3O2S
and a molecular weight of 390.34 g/mol. Its IUPAC name is (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
Molecular Properties
| Compound Name | (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride |
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| PubChem CID | 135925401 |
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| Molecular Formula | C16H21Cl2N3O2S |
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| Molecular Weight | 390.34 g/mol |
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| Exact Mass | 389.07 |
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| IUPAC Name | (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride |
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| SMILES | CC(C)Sc1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C16H20N3O2S.2ClH/c1-14(2)22-16-5-9-19(10-6-16)13-21-12-18-7-3-15(4-8-18)11-17-20;;/h3-11,14H,12-13H2,1-2H3;2*1H/q+1;;/p-1 |
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| InChIKey | YDVFVNAXDTYZDL-UHFFFAOYSA-M |
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| XLogP | -3.79 |
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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 | 7 |
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| Heavy Atoms | 24 |
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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 | 390.34 |
| LogP ≤ 5 | -3.79 |
| 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-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (CID 135925401) is (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is CC(C)Sc1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The InChIKey is YDVFVNAXDTYZDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N3O2S.2ClH/c1-14(2)22-16-5-9-19(10-6-16)13-21-12-18-7-3-15(4-8-18)11-17-20;;/h3-11,14H,12-13H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
(NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride has a molecular weight of 390.34 g/mol, XLogP of -3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135925401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).