About (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine (PubChem CID 177396582) has the molecular formula C25H31BrCl2N4O2
and a molecular weight of 570.36 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine.
Molecular Properties
| Compound Name | (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine |
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| PubChem CID | 177396582 |
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| Molecular Formula | C25H31BrCl2N4O2 |
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| Molecular Weight | 570.36 g/mol |
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| Exact Mass | 568.10 |
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| IUPAC Name | (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine |
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| SMILES | CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1 |
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| InChI | InChI=1S/C25H31BrCl2N4O2/c1-3-34-29-23(18-4-6-20(26)7-5-18)19-8-12-31(13-9-19)25(2)10-14-30(15-11-25)24-21(27)16-32(33)17-22(24)28/h4-7,16-17,19H,3,8-15H2,1-2H3/b29-23+ |
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| InChIKey | SJGLDOFVVJXQIM-BYNJWEBRSA-N |
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| XLogP | 5.90 |
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| TPSA | 55.01 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.36 |
| LogP ≤ 5 | 5.90 |
| 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 (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?
The IUPAC name of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine (CID 177396582) is (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?
The canonical SMILES for (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?
The InChIKey is SJGLDOFVVJXQIM-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H31BrCl2N4O2/c1-3-34-29-23(18-4-6-20(26)7-5-18)19-8-12-31(13-9-19)25(2)10-14-30(15-11-25)24-21(27)16-32(33)17-22(24)28/h4-7,16-17,19H,3,8-15H2,1-2H3/b29-23+.
What are the key properties of (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine?
(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine has a molecular weight of 570.36 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine is sourced from PubChem (CID 177396582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).