About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 5495580) has the molecular formula C28H37BrN4O3
and a molecular weight of 557.53 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-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-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone |
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| PubChem CID | 5495580 |
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| Molecular Formula | C28H37BrN4O3 |
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| Molecular Weight | 557.53 g/mol |
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| Exact Mass | 556.20 |
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| IUPAC Name | [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-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(C)c[n+]([O-])cc3C)CC2)CC1 |
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| InChI | InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-10-14-32(15-11-23)28(4)12-16-31(17-13-28)27(34)25-20(2)18-33(35)19-21(25)3/h6-9,18-19,23H,5,10-17H2,1-4H3/b30-26+ |
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| InChIKey | GOONFQIXEZVCEW-URGPHPNLSA-N |
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| XLogP | 4.85 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.53 |
| LogP ≤ 5 | 4.85 |
| 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-dimethyl-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-dimethyl-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-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone (CID 5495580) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-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-dimethyl-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-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is GOONFQIXEZVCEW-URGPHPNLSA-N. The full InChI is InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-10-14-32(15-11-23)28(4)12-16-31(17-13-28)27(34)25-20(2)18-33(35)19-21(25)3/h6-9,18-19,23H,5,10-17H2,1-4H3/b30-26+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone?
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 557.53 g/mol, XLogP of 4.85, 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-dimethyl-1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 5495580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).