1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C23H32FIN4O2S — CID 109444854

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109444854) has the molecular formula C23H32FIN4O2S and a molecular weight of 574.50 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109444854
• Molecular Formula: C23H32FIN4O2S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.13
• IUPAC Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCc2ccccc2C1)NCc1cc(F)ccc1CS(C)(=O)=O.I
• InChI: InChI=1S/C23H31FN4O2S.HI/c1-25-23(27-15-21-14-22(24)9-8-20(21)17-31(2,29)30)26-11-5-12-28-13-10-18-6-3-4-7-19(18)16-28;/h3-4,6-9,14H,5,10-13,15-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: KSNXMJBBJLQUBA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109444854) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCN1CCc2ccccc2C1)NCc1cc(F)ccc1CS(C)(=O)=O.I.

What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is KSNXMJBBJLQUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2S.HI/c1-25-23(27-15-21-14-22(24)9-8-20(21)17-31(2,29)30)26-11-5-12-28-13-10-18-6-3-4-7-19(18)16-28;/h3-4,6-9,14H,5,10-13,15-17H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 574.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109444854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).