1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C19H30IN5OS — CID 111654205

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111654205) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111654205
• Molecular Formula: C19H30IN5OS
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.12
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCCCCNc1ccccn1.I
• InChI: InChI=1S/C19H29N5OS.HI/c1-3-20-18(24-15-19(2,25)16-9-13-26-14-16)23-12-7-6-11-22-17-8-4-5-10-21-17;/h4-5,8-10,13-14,25H,3,6-7,11-12,15H2,1-2H3,(H,21,22)(H2,20,23,24);1H
• InChIKey: WGDBXIFWUOTDOX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 81.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
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-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111654205) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCCCNc1ccccn1.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The InChIKey is WGDBXIFWUOTDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-3-20-18(24-15-19(2,25)16-9-13-26-14-16)23-12-7-6-11-22-17-8-4-5-10-21-17;/h4-5,8-10,13-14,25H,3,6-7,11-12,15H2,1-2H3,(H,21,22)(H2,20,23,24);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111654205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).