About [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride
[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride (PubChem CID 87794546) has the molecular formula C27H36Cl2N6O4
and a molecular weight of 579.53 g/mol. Its IUPAC name is [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride.
Molecular Properties
| Compound Name | [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride |
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| PubChem CID | 87794546 |
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| Molecular Formula | C27H36Cl2N6O4 |
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| Molecular Weight | 579.53 g/mol |
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| Exact Mass | 578.22 |
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| IUPAC Name | [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride |
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| SMILES | COC(OC=O)(C1CCCNC1)[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1.[Cl-] |
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| InChI | InChI=1S/C27H36ClN6O4.ClH/c1-36-27(38-21-35,22-7-6-14-31-19-22)33-16-12-24(13-17-33)34(26(30)32-20-29)15-4-2-3-5-18-37-25-10-8-23(28)9-11-25;/h8-13,16-17,21-22,31H,2-7,14-15,18-19H2,1H3,(H2,30,32);1H/q+1;/p-1 |
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| InChIKey | UTYDAOBQPVBOKD-UHFFFAOYSA-M |
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| XLogP | 0.30 |
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| TPSA | 126.08 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 | 579.53 |
| LogP ≤ 5 | 0.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride?
The IUPAC name of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride (CID 87794546) is [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride.
What is the SMILES notation for [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride?
The canonical SMILES for [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride is COC(OC=O)(C1CCCNC1)[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1.[Cl-].
What is the InChIKey of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride?
The InChIKey is UTYDAOBQPVBOKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36ClN6O4.ClH/c1-36-27(38-21-35,22-7-6-14-31-19-22)33-16-12-24(13-17-33)34(26(30)32-20-29)15-4-2-3-5-18-37-25-10-8-23(28)9-11-25;/h8-13,16-17,21-22,31H,2-7,14-15,18-19H2,1H3,(H2,30,32);1H/q+1;/p-1.
What are the key properties of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride?
[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride has a molecular weight of 579.53 g/mol, XLogP of 0.30, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride is sourced from PubChem (CID 87794546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).