About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 5496115) has the molecular formula C28H38N4O5S
and a molecular weight of 542.70 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone |
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| PubChem CID | 5496115 |
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| Molecular Formula | C28H38N4O5S |
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| Molecular Weight | 542.70 g/mol |
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| Exact Mass | 542.26 |
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| IUPAC Name | (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone |
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| SMILES | CO/N=C(/c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 |
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| InChI | InChI=1S/C28H38N4O5S/c1-20-10-17-32(34)21(2)25(20)27(33)30-18-13-28(3,14-19-30)31-15-11-23(12-16-31)26(29-37-4)22-6-8-24(9-7-22)38(5,35)36/h6-10,17,23H,11-16,18-19H2,1-5H3/b29-26- |
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| InChIKey | VPBHREZHCLGHFW-WCTVFOPTSA-N |
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| XLogP | 3.10 |
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| TPSA | 106.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.70 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 5496115) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone is CO/N=C(/c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is VPBHREZHCLGHFW-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-20-10-17-32(34)21(2)25(20)27(33)30-18-13-28(3,14-19-30)31-15-11-23(12-16-31)26(29-37-4)22-6-8-24(9-7-22)38(5,35)36/h6-10,17,23H,11-16,18-19H2,1-5H3/b29-26-.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 542.70 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 5496115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).