1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

C22H33IN6O2S — CID 111937938

About 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 111937938) has the molecular formula C22H33IN6O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
• PubChem CID: 111937938
• Molecular Formula: C22H33IN6O2S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C)cc1C.I
• InChI: InChI=1S/C22H32N6O2S.HI/c1-18-7-8-20(19(2)16-18)17-26-22(23-3)25-10-15-31(29,30)28-13-11-27(12-14-28)21-6-4-5-9-24-21;/h4-9,16H,10-15,17H2,1-3H3,(H2,23,25,26);1H
• InChIKey: WXWWXJLMIGWTNX-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 89.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (CID 111937938) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C)cc1C.I.

What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

The InChIKey is WXWWXJLMIGWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S.HI/c1-18-7-8-20(19(2)16-18)17-26-22(23-3)25-10-15-31(29,30)28-13-11-27(12-14-28)21-6-4-5-9-24-21;/h4-9,16H,10-15,17H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 572.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111937938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).