About 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol
11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol (PubChem CID 122446996) has the molecular formula C40H54N2O2+2
and a molecular weight of 594.88 g/mol. Its IUPAC name is 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol.
Molecular Properties
| Compound Name | 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol |
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| PubChem CID | 122446996 |
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| Molecular Formula | C40H54N2O2+2 |
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| Molecular Weight | 594.88 g/mol |
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| Exact Mass | 594.42 |
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| IUPAC Name | 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol |
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| SMILES | Cc1ccc(-c2cc(-c3cc[n+](CCCCCCCCCCCO)cc3)cc(-c3ccc(C)cc3)[n+]2CCCCCO)cc1 |
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| InChI | InChI=1S/C40H54N2O2/c1-33-15-19-36(20-16-33)39-31-38(32-40(37-21-17-34(2)18-22-37)42(39)26-12-10-14-30-44)35-23-27-41(28-24-35)25-11-8-6-4-3-5-7-9-13-29-43/h15-24,27-28,31-32,43-44H,3-14,25-26,29-30H2,1-2H3/q+2 |
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| InChIKey | VBPQBERRJCXOMD-UHFFFAOYSA-N |
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| XLogP | 8.55 |
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| TPSA | 48.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.88 |
| LogP ≤ 5 | 8.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol?
The IUPAC name of 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol (CID 122446996) is 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol.
What is the SMILES notation for 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol?
The canonical SMILES for 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol is Cc1ccc(-c2cc(-c3cc[n+](CCCCCCCCCCCO)cc3)cc(-c3ccc(C)cc3)[n+]2CCCCCO)cc1.
What is the InChIKey of 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol?
The InChIKey is VBPQBERRJCXOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O2/c1-33-15-19-36(20-16-33)39-31-38(32-40(37-21-17-34(2)18-22-37)42(39)26-12-10-14-30-44)35-23-27-41(28-24-35)25-11-8-6-4-3-5-7-9-13-29-43/h15-24,27-28,31-32,43-44H,3-14,25-26,29-30H2,1-2H3/q+2.
What are the key properties of 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol?
11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol has a molecular weight of 594.88 g/mol, XLogP of 8.55, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol is sourced from PubChem (CID 122446996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).