1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C20H30IN3O4S — CID 111671555

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671555) has the molecular formula C20H30IN3O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671555
• Molecular Formula: C20H30IN3O4S
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.10
• IUPAC Name: 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCCS(=O)(=O)Cc1ccccc1.I
• InChI: InChI=1S/C20H29N3O4S.HI/c1-3-21-19(23-16-20(2,24)18-11-7-13-27-18)22-12-8-14-28(25,26)15-17-9-5-4-6-10-17;/h4-7,9-11,13,24H,3,8,12,14-16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: DSJPVSPMDUIRSM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 103.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671555) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCS(=O)(=O)Cc1ccccc1.I.

What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is DSJPVSPMDUIRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S.HI/c1-3-21-19(23-16-20(2,24)18-11-7-13-27-18)22-12-8-14-28(25,26)15-17-9-5-4-6-10-17;/h4-7,9-11,13,24H,3,8,12,14-16H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 535.45 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).