1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C21H30IN3O3S — CID 111402768

About 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111402768) has the molecular formula C21H30IN3O3S and a molecular weight of 531.46 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111402768
• Molecular Formula: C21H30IN3O3S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.11
• IUPAC Name: 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1.I
• InChI: InChI=1S/C21H29N3O3S.HI/c1-18(19-10-5-3-6-11-19)27-16-9-14-23-21(22-2)24-15-17-28(25,26)20-12-7-4-8-13-20;/h3-8,10-13,18H,9,14-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: ZFQULYAXKVYICT-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	3.41
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-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111402768) is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1.I.

What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZFQULYAXKVYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.HI/c1-18(19-10-5-3-6-11-19)27-16-9-14-23-21(22-2)24-15-17-28(25,26)20-12-7-4-8-13-20;/h3-8,10-13,18H,9,14-17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111402768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).