About (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10280445) has the molecular formula C28H31Cl2N5O2
and a molecular weight of 540.50 g/mol. Its IUPAC name is (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone |
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| PubChem CID | 10280445 |
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| Molecular Formula | C28H31Cl2N5O2 |
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| Molecular Weight | 540.50 g/mol |
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| Exact Mass | 539.19 |
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| IUPAC Name | (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone |
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| SMILES | CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)c[n+]([O-])cc2Cl)CC1 |
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| InChI | InChI=1S/C28H31Cl2N5O2/c1-28(11-16-32(17-12-28)27(36)26-24(29)19-34(37)20-25(26)30)33-14-9-22(10-15-33)35(21-6-3-2-4-7-21)23-8-5-13-31-18-23/h2-8,13,18-20,22H,9-12,14-17H2,1H3 |
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| InChIKey | HGTYPLBMQNPFRJ-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 66.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.50 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 10280445) is (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)c[n+]([O-])cc2Cl)CC1.
What is the InChIKey of (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is HGTYPLBMQNPFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2/c1-28(11-16-32(17-12-28)27(36)26-24(29)19-34(37)20-25(26)30)33-14-9-22(10-15-33)35(21-6-3-2-4-7-21)23-8-5-13-31-18-23/h2-8,13,18-20,22H,9-12,14-17H2,1H3.
What are the key properties of (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 540.50 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10280445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).