[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride

C26H34Cl2N6O3 — CID 87794365

About [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride (PubChem CID 87794365) has the molecular formula C26H34Cl2N6O3 and a molecular weight of 549.50 g/mol. Its IUPAC name is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride.

Molecular Properties

• Compound Name: [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride
• PubChem CID: 87794365
• Molecular Formula: C26H34Cl2N6O3
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.21
• IUPAC Name: [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride
• SMILES: N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)C2CCNCC2)cc1.[Cl-]
• InChI: InChI=1S/C26H33ClN6O3.ClH/c27-22-5-7-24(8-6-22)35-18-4-2-1-3-13-30-26(31-19-28)32-23-11-16-33(17-12-23)20-36-25(34)21-9-14-29-15-10-21;/h5-8,11-12,16-17,21,29H,1-4,9-10,13-15,18,20H2,(H,30,31);1H
• InChIKey: NHIXDCVVUSLXQU-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 111.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 piperidine-4-carboxylate chloride?

The IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride (CID 87794365) is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride.

What is the SMILES notation for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride?

The canonical SMILES for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride is N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)C2CCNCC2)cc1.[Cl-].

What is the InChIKey of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride?

The InChIKey is NHIXDCVVUSLXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3.ClH/c27-22-5-7-24(8-6-22)35-18-4-2-1-3-13-30-26(31-19-28)32-23-11-16-33(17-12-23)20-36-25(34)21-9-14-29-15-10-21;/h5-8,11-12,16-17,21,29H,1-4,9-10,13-15,18,20H2,(H,30,31);1H.

What are the key properties of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride?

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride has a molecular weight of 549.50 g/mol, XLogP of 0.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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 piperidine-4-carboxylate chloride is sourced from PubChem (CID 87794365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).