[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide

C34H50ClIN6O6 — CID 10440362

About [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide (PubChem CID 10440362) has the molecular formula C34H50ClIN6O6 and a molecular weight of 801.17 g/mol. Its IUPAC name is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide.

Molecular Properties

• Compound Name: [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide
• PubChem CID: 10440362
• Molecular Formula: C34H50ClIN6O6
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.25
• IUPAC Name: [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[I-]
• InChI: InChI=1S/C34H49ClN6O6.HI/c1-34(2,3)47-32(42)38-21-11-6-4-5-8-13-25-45-33(43)46-27-41-22-18-29(19-23-41)40-31(39-26-36)37-20-10-7-9-12-24-44-30-16-14-28(35)15-17-30;/h14-19,22-23H,4-13,20-21,24-25,27H2,1-3H3,(H2,37,38,39,42);1H
• InChIKey: CUFLQNVCKLQXGM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 147.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide?

The IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide (CID 10440362) is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide.

What is the SMILES notation for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide?

The canonical SMILES for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide is CC(C)(C)OC(=O)NCCCCCCCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[I-].

What is the InChIKey of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide?

The InChIKey is CUFLQNVCKLQXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClN6O6.HI/c1-34(2,3)47-32(42)38-21-11-6-4-5-8-13-25-45-33(43)46-27-41-22-18-29(19-23-41)40-31(39-26-36)37-20-10-7-9-12-24-44-30-16-14-28(35)15-17-30;/h14-19,22-23H,4-13,20-21,24-25,27H2,1-3H3,(H2,37,38,39,42);1H.

What are the key properties of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide?

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide has a molecular weight of 801.17 g/mol, XLogP of 4.09, 20 rotatable bonds, 3 hydrogen bond donors, and 8 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 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide is sourced from PubChem (CID 10440362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).