1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C19H33IN4O2S — CID 111654003

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111654003) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• PubChem CID: 111654003
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCCC(CC)N1CCCC1=O.I
• InChI: InChI=1S/C19H32N4O2S.HI/c1-4-16(23-11-6-7-17(23)24)8-10-21-18(20-5-2)22-14-19(3,25)15-9-12-26-13-15;/h9,12-13,16,25H,4-8,10-11,14H2,1-3H3,(H2,20,21,22);1H
• InChIKey: SYHCPPCEIZYJQM-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111654003) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCC(CC)N1CCCC1=O.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The InChIKey is SYHCPPCEIZYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-4-16(23-11-6-7-17(23)24)8-10-21-18(20-5-2)22-14-19(3,25)15-9-12-26-13-15;/h9,12-13,16,25H,4-8,10-11,14H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111654003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).