About 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) (PubChem CID 88512078) has the molecular formula C65H64B2N2
and a molecular weight of 894.87 g/mol. Its IUPAC name is 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide).
Molecular Properties
| Compound Name | 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) |
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| PubChem CID | 88512078 |
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| Molecular Formula | C65H64B2N2 |
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| Molecular Weight | 894.87 g/mol |
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| Exact Mass | 894.53 |
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| IUPAC Name | 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) |
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| SMILES | Cc1cccc[n+]1CCCCC[n+]1ccccc1C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/2C24H20B.C17H24N2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-16-10-4-8-14-18(16)12-6-3-7-13-19-15-9-5-11-17(19)2/h2*1-20H;4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3/q2*-1;+2 |
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| InChIKey | MNNAUBTZIUEKRS-UHFFFAOYSA-N |
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| XLogP | 8.88 |
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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 | 14 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 894.87 |
| LogP ≤ 5 | 8.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)?
The IUPAC name of 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) (CID 88512078) is 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide).
What is the SMILES notation for 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)?
The canonical SMILES for 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) is Cc1cccc[n+]1CCCCC[n+]1ccccc1C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)?
The InChIKey is MNNAUBTZIUEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.C17H24N2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-16-10-4-8-14-18(16)12-6-3-7-13-19-15-9-5-11-17(19)2/h2*1-20H;4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3/q2*-1;+2.
What are the key properties of 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)?
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) has a molecular weight of 894.87 g/mol, XLogP of 8.88, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide) is sourced from PubChem (CID 88512078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).