1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H35IN4O4S — CID 111405168

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111405168) has the molecular formula C19H35IN4O4S and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111405168
• Molecular Formula: C19H35IN4O4S
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.14
• IUPAC Name: 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCCOC)NCc1ccccc1CS(=O)(=O)NC(C)C.I
• InChI: InChI=1S/C19H34N4O4S.HI/c1-16(2)23-28(24,25)15-18-9-6-5-8-17(18)14-22-19(20-3)21-10-7-11-27-13-12-26-4;/h5-6,8-9,16,23H,7,10-15H2,1-4H3,(H2,20,21,22);1H
• InChIKey: RNNHPKIPEICGPX-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 101.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111405168) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCc1ccccc1CS(=O)(=O)NC(C)C.I.

What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RNNHPKIPEICGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O4S.HI/c1-16(2)23-28(24,25)15-18-9-6-5-8-17(18)14-22-19(20-3)21-10-7-11-27-13-12-26-4;/h5-6,8-9,16,23H,7,10-15H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.48 g/mol, XLogP of 1.85, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111405168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).