1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C23H32IN5O2S — CID 111353229

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111353229) has the molecular formula C23H32IN5O2S and a molecular weight of 569.51 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111353229
• Molecular Formula: C23H32IN5O2S
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.13
• IUPAC Name: 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCCCS(=O)(=O)Cc1ccccc1.I
• InChI: InChI=1S/C23H31N5O2S.HI/c1-19-27-21-12-6-7-13-22(21)28(19)16-8-14-25-23(24-2)26-15-9-17-31(29,30)18-20-10-4-3-5-11-20;/h3-7,10-13H,8-9,14-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: QTBMJXBTZHWXRV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
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-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111353229) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCCS(=O)(=O)Cc1ccccc1.I.

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

The InChIKey is QTBMJXBTZHWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S.HI/c1-19-27-21-12-6-7-13-22(21)28(19)16-8-14-25-23(24-2)26-15-9-17-31(29,30)18-20-10-4-3-5-11-20;/h3-7,10-13H,8-9,14-18H2,1-2H3,(H2,24,25,26);1H.

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

1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 569.51 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).