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

C22H31IN6O2S — CID 111351517

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

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111351517) has the molecular formula C22H31IN6O2S and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111351517
• Molecular Formula: C22H31IN6O2S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.13
• IUPAC Name: 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCc1ccc(S(N)(=O)=O)cc1.I
• InChI: InChI=1S/C22H30N6O2S.HI/c1-3-24-22(26-15-13-18-9-11-19(12-10-18)31(23,29)30)25-14-6-16-28-17(2)27-20-7-4-5-8-21(20)28;/h4-5,7-12H,3,6,13-16H2,1-2H3,(H2,23,29,30)(H2,24,25,26);1H
• InChIKey: IGDDSRRMHKIZOP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 114.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	2.80
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-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111351517) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCc1ccc(S(N)(=O)=O)cc1.I.

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

The InChIKey is IGDDSRRMHKIZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S.HI/c1-3-24-22(26-15-13-18-9-11-19(12-10-18)31(23,29)30)25-14-6-16-28-17(2)27-20-7-4-5-8-21(20)28;/h4-5,7-12H,3,6,13-16H2,1-2H3,(H2,23,29,30)(H2,24,25,26);1H.

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

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 570.50 g/mol, XLogP of 2.80, 9 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-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111351517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).