2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide

C22H40IN3O2S — CID 109465001

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 109465001) has the molecular formula C22H40IN3O2S and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
• PubChem CID: 109465001
• Molecular Formula: C22H40IN3O2S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)(C)c1ccc(CC)cc1.I
• InChI: InChI=1S/C22H39N3O2S.HI/c1-8-18-10-12-19(13-11-18)22(5,6)17-25-20(23-9-2)24-16-21(3,4)14-15-28(7,26)27;/h10-13H,8-9,14-17H2,1-7H3,(H2,23,24,25);1H
• InChIKey: UFFPJJUKBOFJKZ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide (CID 109465001) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)(C)c1ccc(CC)cc1.I.

What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide?

The InChIKey is UFFPJJUKBOFJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2S.HI/c1-8-18-10-12-19(13-11-18)22(5,6)17-25-20(23-9-2)24-16-21(3,4)14-15-28(7,26)27;/h10-13H,8-9,14-17H2,1-7H3,(H2,23,24,25);1H.

What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide?

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 537.55 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 109465001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).