1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

C20H42IN5O3S — CID 111831480

About 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (PubChem CID 111831480) has the molecular formula C20H42IN5O3S and a molecular weight of 559.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111831480
• Molecular Formula: C20H42IN5O3S
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.21
• IUPAC Name: 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCC1C)NCCS(=O)(=O)NCC1CCCCO1.I
• InChI: InChI=1S/C20H41N5O3S.HI/c1-3-21-20(22-11-8-14-25-13-6-4-9-18(25)2)23-12-16-29(26,27)24-17-19-10-5-7-15-28-19;/h18-19,24H,3-17H2,1-2H3,(H2,21,22,23);1H
• InChIKey: JTJPPNRWKROKRN-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	1.91
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-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (CID 111831480) is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCC1C)NCCS(=O)(=O)NCC1CCCCO1.I.

What is the InChIKey of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

The InChIKey is JTJPPNRWKROKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O3S.HI/c1-3-21-20(22-11-8-14-25-13-6-4-9-18(25)2)23-12-16-29(26,27)24-17-19-10-5-7-15-28-19;/h18-19,24H,3-17H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide has a molecular weight of 559.56 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111831480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).