1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C24H35IN4O2S — CID 111325901

About 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111325901) has the molecular formula C24H35IN4O2S and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111325901
• Molecular Formula: C24H35IN4O2S
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.15
• IUPAC Name: 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCS(=O)(=O)c1ccccc1.I
• InChI: InChI=1S/C24H34N4O2S.HI/c1-2-25-24(26-16-11-19-31(29,30)22-14-7-4-8-15-22)27-20-23(28-17-9-10-18-28)21-12-5-3-6-13-21;/h3-8,12-15,23H,2,9-11,16-20H2,1H3,(H2,25,26,27);1H
• InChIKey: RUPQUTCPJWFTAZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	3.86
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-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111325901) is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCS(=O)(=O)c1ccccc1.I.

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

The InChIKey is RUPQUTCPJWFTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S.HI/c1-2-25-24(26-16-11-19-31(29,30)22-14-7-4-8-15-22)27-20-23(28-17-9-10-18-28)21-12-5-3-6-13-21;/h3-8,12-15,23H,2,9-11,16-20H2,1H3,(H2,25,26,27);1H.

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

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 570.54 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111325901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).