About 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide
2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide (PubChem CID 24742083) has the molecular formula C30H34Br2N2
and a molecular weight of 582.42 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide |
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| PubChem CID | 24742083 |
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| Molecular Formula | C30H34Br2N2 |
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| Molecular Weight | 582.42 g/mol |
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| Exact Mass | 580.11 |
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| IUPAC Name | 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide |
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| SMILES | Cc1cccc[n+]1CCCc1ccc(-c2ccc(CCC[n+]3ccccc3C)cc2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C30H34N2.2BrH/c1-25-9-3-5-21-31(25)23-7-11-27-13-17-29(18-14-27)30-19-15-28(16-20-30)12-8-24-32-22-6-4-10-26(32)2;;/h3-6,9-10,13-22H,7-8,11-12,23-24H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | YKPABRGGIVWQJX-UHFFFAOYSA-L |
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| XLogP | -0.18 |
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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 | 9 |
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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 | 582.42 |
| LogP ≤ 5 | -0.18 |
| 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 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
The IUPAC name of 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide (CID 24742083) is 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide.
What is the SMILES notation for 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
The canonical SMILES for 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide is Cc1cccc[n+]1CCCc1ccc(-c2ccc(CCC[n+]3ccccc3C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
The InChIKey is YKPABRGGIVWQJX-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H34N2.2BrH/c1-25-9-3-5-21-31(25)23-7-11-27-13-17-29(18-14-27)30-19-15-28(16-20-30)12-8-24-32-22-6-4-10-26(32)2;;/h3-6,9-10,13-22H,7-8,11-12,23-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide has a molecular weight of 582.42 g/mol, XLogP of -0.18, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-[4-[3-(2-methylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24742083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).