2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride

C25H35Cl3N6O5 — CID 10371471

About 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride

2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride (PubChem CID 10371471) has the molecular formula C25H35Cl3N6O5 and a molecular weight of 605.95 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride
• PubChem CID: 10371471
• Molecular Formula: C25H35Cl3N6O5
• Molecular Weight: 605.95 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride
• SMILES: Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCCOCCN)cc1.[Cl-]
• InChI: InChI=1S/C25H33ClN6O5.2ClH/c26-21-5-7-23(8-6-21)35-15-4-2-1-3-12-29-24(30-19-28)31-22-9-13-32(14-10-22)20-37-25(33)36-18-17-34-16-11-27;;/h5-10,13-14H,1-4,11-12,15-18,20,27H2,(H,29,30);2*1H
• InChIKey: ABVSXFHRPHKQKI-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 144.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.95
LogP ≤ 5	0.62
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 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride?

The IUPAC name of 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride (CID 10371471) is 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride.

What is the SMILES notation for 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride?

The canonical SMILES for 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride is Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)OCCOCCN)cc1.[Cl-].

What is the InChIKey of 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride?

The InChIKey is ABVSXFHRPHKQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O5.2ClH/c26-21-5-7-23(8-6-21)35-15-4-2-1-3-12-29-24(30-19-28)31-22-9-13-32(14-10-22)20-37-25(33)36-18-17-34-16-11-27;;/h5-10,13-14H,1-4,11-12,15-18,20,27H2,(H,29,30);2*1H.

What are the key properties of 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride?

2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride has a molecular weight of 605.95 g/mol, XLogP of 0.62, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride is sourced from PubChem (CID 10371471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).