About 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid (PubChem CID 121289808) has the molecular formula C30H37N4O3P+2
and a molecular weight of 532.63 g/mol. Its IUPAC name is 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid.
Molecular Properties
| Compound Name | 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid |
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| PubChem CID | 121289808 |
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| Molecular Formula | C30H37N4O3P+2 |
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| Molecular Weight | 532.63 g/mol |
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| Exact Mass | 532.26 |
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| IUPAC Name | 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid |
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| SMILES | Cc1nc(-c2ccc(-c3cc[n+](CCCCCCCCP(=O)(O)O)cc3)cc2)cc(-c2cc[n+](C)cc2)n1 |
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| InChI | InChI=1S/C30H35N4O3P/c1-24-31-29(23-30(32-24)28-13-18-33(2)19-14-28)27-11-9-25(10-12-27)26-15-20-34(21-16-26)17-7-5-3-4-6-8-22-38(35,36)37/h9-16,18-21,23H,3-8,17,22H2,1-2H3/p+2 |
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| InChIKey | BBBGWVMANMDVKO-UHFFFAOYSA-P |
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| XLogP | 5.42 |
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| TPSA | 91.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.63 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The IUPAC name of 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid (CID 121289808) is 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid.
What is the SMILES notation for 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The canonical SMILES for 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid is Cc1nc(-c2ccc(-c3cc[n+](CCCCCCCCP(=O)(O)O)cc3)cc2)cc(-c2cc[n+](C)cc2)n1.
What is the InChIKey of 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The InChIKey is BBBGWVMANMDVKO-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H35N4O3P/c1-24-31-29(23-30(32-24)28-13-18-33(2)19-14-28)27-11-9-25(10-12-27)26-15-20-34(21-16-26)17-7-5-3-4-6-8-22-38(35,36)37/h9-16,18-21,23H,3-8,17,22H2,1-2H3/p+2.
What are the key properties of 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid has a molecular weight of 532.63 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[2-methyl-6-(1-methylpyridin-1-ium-4-yl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]octylphosphonic acid is sourced from PubChem (CID 121289808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).