[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride

C27H37Cl3N6O4 — CID 87794531

About [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride (PubChem CID 87794531) has the molecular formula C27H37Cl3N6O4 and a molecular weight of 615.99 g/mol. Its IUPAC name is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride.

Molecular Properties

• Compound Name: [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride
• PubChem CID: 87794531
• Molecular Formula: C27H37Cl3N6O4
• Molecular Weight: 615.99 g/mol
• Exact Mass: 614.19
• IUPAC Name: [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride
• SMILES: Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCC2CCCNC2)cc1.[Cl-]
• InChI: InChI=1S/C27H35ClN6O4.2ClH/c28-23-7-9-25(10-8-23)36-17-4-2-1-3-14-31-26(32-20-29)33-24-11-15-34(16-12-24)21-38-27(35)37-19-22-6-5-13-30-18-22;;/h7-12,15-16,22,30H,1-6,13-14,17-19,21H2,(H,31,32);2*1H
• InChIKey: MYEJKZCOVPGBOD-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 120.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.99
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride?

The IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride (CID 87794531) is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride.

What is the SMILES notation for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride?

The canonical SMILES for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride is Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCC2CCCNC2)cc1.[Cl-].

What is the InChIKey of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride?

The InChIKey is MYEJKZCOVPGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O4.2ClH/c28-23-7-9-25(10-8-23)36-17-4-2-1-3-14-31-26(32-20-29)33-24-11-15-34(16-12-24)21-38-27(35)37-19-22-6-5-13-30-18-22;;/h7-12,15-16,22,30H,1-6,13-14,17-19,21H2,(H,31,32);2*1H.

What are the key properties of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride?

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride has a molecular weight of 615.99 g/mol, XLogP of 1.64, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride is sourced from PubChem (CID 87794531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).