2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C22H39IN4O2S — CID 111613349

About 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613349) has the molecular formula C22H39IN4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111613349
• Molecular Formula: C22H39IN4O2S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C(C)C)N1CCC(C)CC1.I
• InChI: InChI=1S/C22H38N4O2S.HI/c1-17(2)21(26-14-11-18(3)12-15-26)16-25-22(23-4)24-13-10-19-6-8-20(9-7-19)29(5,27)28;/h6-9,17-18,21H,10-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: DBBKLFRTCIUKCJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613349) is 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C(C)C)N1CCC(C)CC1.I.

What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is DBBKLFRTCIUKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S.HI/c1-17(2)21(26-14-11-18(3)12-15-26)16-25-22(23-4)24-13-10-19-6-8-20(9-7-19)29(5,27)28;/h6-9,17-18,21H,10-16H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?

2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 550.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).