About 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 53324336) has the molecular formula C26H34Br2N2
and a molecular weight of 534.38 g/mol. Its IUPAC name is 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide |
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| PubChem CID | 53324336 |
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| Molecular Formula | C26H34Br2N2 |
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| Molecular Weight | 534.38 g/mol |
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| Exact Mass | 532.11 |
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| IUPAC Name | 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide |
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| SMILES | CC(C)(C)c1cc[n+](Cc2cccc(C[n+]3ccc(C(C)(C)C)cc3)c2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C26H34N2.2BrH/c1-25(2,3)23-10-14-27(15-11-23)19-21-8-7-9-22(18-21)20-28-16-12-24(13-17-28)26(4,5)6;;/h7-18H,19-20H2,1-6H3;2*1H/q+2;;/p-2 |
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| InChIKey | RZQUNOYEXIEICJ-UHFFFAOYSA-L |
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| XLogP | -1.04 |
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| TPSA | 7.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.38 |
| LogP ≤ 5 | -1.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (CID 53324336) is 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is CC(C)(C)c1cc[n+](Cc2cccc(C[n+]3ccc(C(C)(C)C)cc3)c2)cc1.[Br-].[Br-].
What is the InChIKey of 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is RZQUNOYEXIEICJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H34N2.2BrH/c1-25(2,3)23-10-14-27(15-11-23)19-21-8-7-9-22(18-21)20-28-16-12-24(13-17-28)26(4,5)6;;/h7-18H,19-20H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 534.38 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 53324336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).