1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H31FIN5O2S — CID 109445476

About 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109445476) has the molecular formula C19H31FIN5O2S and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109445476
• Molecular Formula: C19H31FIN5O2S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.12
• IUPAC Name: 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC1CN2CCN1CC2.I
• InChI: InChI=1S/C19H30FN5O2S.HI/c1-3-21-19(23-12-18-13-24-6-8-25(18)9-7-24)22-11-16-10-17(20)5-4-15(16)14-28(2,26)27;/h4-5,10,18H,3,6-9,11-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: UWESZXGEXRVOKH-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	1.04
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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109445476) is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC1CN2CCN1CC2.I.

What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is UWESZXGEXRVOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2S.HI/c1-3-21-19(23-12-18-13-24-6-8-25(18)9-7-24)22-11-16-10-17(20)5-4-15(16)14-28(2,26)27;/h4-5,10,18H,3,6-9,11-14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109445476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).