1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

C28H48N6O6S — CID 143831630

About 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 143831630) has the molecular formula C28H48N6O6S and a molecular weight of 596.80 g/mol. Its IUPAC name is 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
• PubChem CID: 143831630
• Molecular Formula: C28H48N6O6S
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.34
• IUPAC Name: 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
• SMILES: COCCOCCOCCN(OCCC1CCCCC1)S(=O)(=O)CCCCCC/N=C(\NC#N)Nc1ccncc1
• InChI: InChI=1S/C28H48N6O6S/c1-37-20-21-39-23-22-38-19-17-34(40-18-13-26-9-5-4-6-10-26)41(35,36)24-8-3-2-7-14-31-28(32-25-29)33-27-11-15-30-16-12-27/h11-12,15-16,26H,2-10,13-14,17-24H2,1H3,(H2,30,31,32,33)
• InChIKey: ZFASTNVDHZGSFV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 147.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?

The IUPAC name of 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 143831630) is 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

What is the SMILES notation for 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?

The canonical SMILES for 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is COCCOCCOCCN(OCCC1CCCCC1)S(=O)(=O)CCCCCC/N=C(\NC#N)Nc1ccncc1.

What is the InChIKey of 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?

The InChIKey is ZFASTNVDHZGSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O6S/c1-37-20-21-39-23-22-38-19-17-34(40-18-13-26-9-5-4-6-10-26)41(35,36)24-8-3-2-7-14-31-28(32-25-29)33-27-11-15-30-16-12-27/h11-12,15-16,26H,2-10,13-14,17-24H2,1H3,(H2,30,31,32,33).

What are the key properties of 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?

1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 596.80 g/mol, XLogP of 3.69, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[6-[2-cyclohexylethoxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 143831630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).