[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate

C25H34ClN6O3+ — CID 118221563

About [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate

[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 118221563) has the molecular formula C25H34ClN6O3+ and a molecular weight of 502.04 g/mol. Its IUPAC name is [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate
• PubChem CID: 118221563
• Molecular Formula: C25H34ClN6O3+
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.24
• IUPAC Name: [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@@H](N)C(=O)OC[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1
• InChI: InChI=1S/C25H34ClN6O3/c1-19(2)23(28)24(33)35-18-31-14-11-21(12-15-31)32(25(29)30-17-27)13-5-3-4-6-16-34-22-9-7-20(26)8-10-22/h7-12,14-15,19,23H,3-6,13,16,18,28H2,1-2H3,(H2,29,30)/q+1/t23-/m1/s1
• InChIKey: ZPPLKYYKBZEHBP-HSZRJFAPSA-N
• XLogP: 3.35
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate (CID 118221563) is [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OC[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1.

What is the InChIKey of [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

The InChIKey is ZPPLKYYKBZEHBP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34ClN6O3/c1-19(2)23(28)24(33)35-18-31-14-11-21(12-15-31)32(25(29)30-17-27)13-5-3-4-6-16-34-22-9-7-20(26)8-10-22/h7-12,14-15,19,23H,3-6,13,16,18,28H2,1-2H3,(H2,29,30)/q+1/t23-/m1/s1.

What are the key properties of [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 502.04 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118221563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).