1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C21H33IN4O2S2 — CID 109418923

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 109418923) has the molecular formula C21H33IN4O2S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 109418923
• Molecular Formula: C21H33IN4O2S2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.11
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCC(c1ccc(C)s1)N1CCOCC1.I
• InChI: InChI=1S/C21H32N4O2S2.HI/c1-4-22-20(24-15-21(3,26)19-6-5-13-28-19)23-14-17(18-8-7-16(2)29-18)25-9-11-27-12-10-25;/h5-8,13,17,26H,4,9-12,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: MULPZAQBWCALCI-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 109418923) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCC(c1ccc(C)s1)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is MULPZAQBWCALCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S2.HI/c1-4-22-20(24-15-21(3,26)19-6-5-13-28-19)23-14-17(18-8-7-16(2)29-18)25-9-11-27-12-10-25;/h5-8,13,17,26H,4,9-12,14-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 564.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 109418923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).