About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 5495581) has the molecular formula C26H31BrCl2N4O3
and a molecular weight of 598.37 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone |
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| PubChem CID | 5495581 |
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| Molecular Formula | C26H31BrCl2N4O3 |
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| Molecular Weight | 598.37 g/mol |
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| Exact Mass | 596.10 |
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| IUPAC Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone |
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| SMILES | CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1 |
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| InChI | InChI=1S/C26H31BrCl2N4O3/c1-3-36-30-24(18-4-6-20(27)7-5-18)19-8-12-32(13-9-19)26(2)10-14-31(15-11-26)25(34)23-21(28)16-33(35)17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b30-24+ |
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| InChIKey | AJWURRMFQLSLOO-BGABXYSRSA-N |
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| XLogP | 5.54 |
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| TPSA | 72.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.37 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone (CID 5495581) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is AJWURRMFQLSLOO-BGABXYSRSA-N. The full InChI is InChI=1S/C26H31BrCl2N4O3/c1-3-36-30-24(18-4-6-20(27)7-5-18)19-8-12-32(13-9-19)26(2)10-14-31(15-11-26)25(34)23-21(28)16-33(35)17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b30-24+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone?
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 598.37 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 5495581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).