About 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide (PubChem CID 16682083) has the molecular formula C27H31BrN2O3S
and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide.
Molecular Properties
| Compound Name | 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide |
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| PubChem CID | 16682083 |
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| Molecular Formula | C27H31BrN2O3S |
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| Molecular Weight | 543.53 g/mol |
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| Exact Mass | 542.12 |
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| IUPAC Name | 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide |
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| SMILES | Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1.[Br-] |
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| InChI | InChI=1S/C27H31N2O3S.BrH/c1-19-16-22(27(3,4)5)17-20(2)26(19)33-15-13-23-8-6-7-14-28(23)18-25(30)21-9-11-24(12-10-21)29(31)32;/h6-12,14,16-17H,13,15,18H2,1-5H3;1H/q+1;/p-1 |
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| InChIKey | FXJGOUOBZZBBCT-UHFFFAOYSA-M |
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| XLogP | 3.02 |
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| TPSA | 64.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.53 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide (CID 16682083) is 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide is Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The InChIKey is FXJGOUOBZZBBCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31N2O3S.BrH/c1-19-16-22(27(3,4)5)17-20(2)26(19)33-15-13-23-8-6-7-14-28(23)18-25(30)21-9-11-24(12-10-21)29(31)32;/h6-12,14,16-17H,13,15,18H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide has a molecular weight of 543.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide is sourced from PubChem (CID 16682083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).