1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C19H34IN5O2S — CID 111320243

About 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111320243) has the molecular formula C19H34IN5O2S and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111320243
• Molecular Formula: C19H34IN5O2S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.15
• IUPAC Name: 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C19H33N5O2S.HI/c1-4-21-18(23-15-19(2,3)24-11-6-5-7-12-24)22-14-16-9-8-10-17(13-16)27(20,25)26;/h8-10,13H,4-7,11-12,14-15H2,1-3H3,(H2,20,25,26)(H2,21,22,23);1H
• InChIKey: VIWHANQBTBQOSY-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111320243) is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is VIWHANQBTBQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S.HI/c1-4-21-18(23-15-19(2,3)24-11-6-5-7-12-24)22-14-16-9-8-10-17(13-16)27(20,25)26;/h8-10,13H,4-7,11-12,14-15H2,1-3H3,(H2,20,25,26)(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 523.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111320243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).