About 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate
4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate (PubChem CID 10232266) has the molecular formula C28H37ClN5O5+
and a molecular weight of 559.09 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate.
Molecular Properties
| Compound Name | 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate |
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| PubChem CID | 10232266 |
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| Molecular Formula | C28H37ClN5O5+ |
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| Molecular Weight | 559.09 g/mol |
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| Exact Mass | 558.25 |
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| IUPAC Name | 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate |
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| SMILES | CC(C)(C)OC(=O)CCC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 |
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| InChI | InChI=1S/C28H36ClN5O5/c1-28(2,3)39-26(36)13-12-25(35)38-21-34-17-14-23(15-18-34)33-27(32-20-30)31-16-6-4-5-7-19-37-24-10-8-22(29)9-11-24/h8-11,14-15,17-18H,4-7,12-13,16,19,21H2,1-3H3,(H,31,32)/p+1 |
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| InChIKey | WECGKWNYRBBFHS-UHFFFAOYSA-O |
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| XLogP | 4.73 |
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| TPSA | 125.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.09 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate (CID 10232266) is 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate is CC(C)(C)OC(=O)CCC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate?
The InChIKey is WECGKWNYRBBFHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36ClN5O5/c1-28(2,3)39-26(36)13-12-25(35)38-21-34-17-14-23(15-18-34)33-27(32-20-30)31-16-6-4-5-7-19-37-24-10-8-22(29)9-11-24/h8-11,14-15,17-18H,4-7,12-13,16,19,21H2,1-3H3,(H,31,32)/p+1.
What are the key properties of 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate?
4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate has a molecular weight of 559.09 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate is sourced from PubChem (CID 10232266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).