2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C20H38IN5O2S — CID 111692469

About 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111692469) has the molecular formula C20H38IN5O2S and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111692469
• Molecular Formula: C20H38IN5O2S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN(C(C)C)C(C)C)NCCc1ccc(S(N)(=O)=O)cc1.I
• InChI: InChI=1S/C20H37N5O2S.HI/c1-6-22-20(23-13-7-15-25(16(2)3)17(4)5)24-14-12-18-8-10-19(11-9-18)28(21,26)27;/h8-11,16-17H,6-7,12-15H2,1-5H3,(H2,21,26,27)(H2,22,23,24);1H
• InChIKey: MWOVHUOIOVDYOU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111692469) is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCc1ccc(S(N)(=O)=O)cc1.I.

What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is MWOVHUOIOVDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2S.HI/c1-6-22-20(23-13-7-15-25(16(2)3)17(4)5)24-14-12-18-8-10-19(11-9-18)28(21,26)27;/h8-11,16-17H,6-7,12-15H2,1-5H3,(H2,21,26,27)(H2,22,23,24);1H.

What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 539.53 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111692469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).