[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate

C28H38ClN6O5+ — CID 90768720

About [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate

[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate (PubChem CID 90768720) has the molecular formula C28H38ClN6O5+ and a molecular weight of 574.10 g/mol. Its IUPAC name is [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate.

Molecular Properties

• Compound Name: [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate
• PubChem CID: 90768720
• Molecular Formula: C28H38ClN6O5+
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.26
• IUPAC Name: [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate
• SMILES: N#C/N=C(\N)N(CCCCCCOc1ccc(Cl)cc1)c1cc[n+](COC(=O)OCCOC2CCNCC2)cc1
• InChI: InChI=1S/C28H38ClN6O5/c29-23-5-7-25(8-6-23)37-18-4-2-1-3-15-35(27(31)33-21-30)24-11-16-34(17-12-24)22-40-28(36)39-20-19-38-26-9-13-32-14-10-26/h5-8,11-12,16-17,26,32H,1-4,9-10,13-15,18-20,22H2,(H2,31,33)/q+1
• InChIKey: UAAVPDLDQOGRCB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 135.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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': '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 2-piperidin-4-yloxyethyl carbonate?

The IUPAC name of [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate (CID 90768720) is [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate.

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

The canonical SMILES for [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate is N#C/N=C(\N)N(CCCCCCOc1ccc(Cl)cc1)c1cc[n+](COC(=O)OCCOC2CCNCC2)cc1.

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

The InChIKey is UAAVPDLDQOGRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN6O5/c29-23-5-7-25(8-6-23)37-18-4-2-1-3-15-35(27(31)33-21-30)24-11-16-34(17-12-24)22-40-28(36)39-20-19-38-26-9-13-32-14-10-26/h5-8,11-12,16-17,26,32H,1-4,9-10,13-15,18-20,22H2,(H2,31,33)/q+1.

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

[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate has a molecular weight of 574.10 g/mol, XLogP of 3.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 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 2-piperidin-4-yloxyethyl carbonate is sourced from PubChem (CID 90768720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).