2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H39IN4O2S — CID 111642667

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642667) has the molecular formula C22H39IN4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111642667
• Molecular Formula: C22H39IN4O2S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCc2sccc2C1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C22H38N4O2S.HI/c1-3-23-22(24-9-4-11-28-17-19-6-12-27-13-7-19)25-15-18(2)26-10-5-21-20(16-26)8-14-29-21;/h8,14,18-19H,3-7,9-13,15-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: LGSZYXJGJSKYGI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642667) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2sccc2C1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is LGSZYXJGJSKYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S.HI/c1-3-23-22(24-9-4-11-28-17-19-6-12-27-13-7-19)25-15-18(2)26-10-5-21-20(16-26)8-14-29-21;/h8,14,18-19H,3-7,9-13,15-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 550.55 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).