[4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate

C30H42ClN5O8 — CID 73073124

About [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate

[4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate (PubChem CID 73073124) has the molecular formula C30H42ClN5O8 and a molecular weight of 636.15 g/mol. Its IUPAC name is [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate.

Molecular Properties

• Compound Name: [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
• PubChem CID: 73073124
• Molecular Formula: C30H42ClN5O8
• Molecular Weight: 636.15 g/mol
• Exact Mass: 635.27
• IUPAC Name: [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
• SMILES: COCCOCCOCCOCCOC(=O)OCn1ccc(=N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1
• InChI: InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)
• InChIKey: RXXJCNMVVRGOJB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 147.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.15
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?

The IUPAC name of [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate (CID 73073124) is [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate.

What is the SMILES notation for [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?

The canonical SMILES for [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate is COCCOCCOCCOCCOC(=O)OCn1ccc(=N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.

What is the InChIKey of [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?

The InChIKey is RXXJCNMVVRGOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34).

What are the key properties of [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate?

[4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate has a molecular weight of 636.15 g/mol, XLogP of 3.92, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate is sourced from PubChem (CID 73073124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).