1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C21H37IN6O2S — CID 111664138

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111664138) has the molecular formula C21H37IN6O2S and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111664138
• Molecular Formula: C21H37IN6O2S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.17
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCc1nnc(SC)n1CC(C)C.I
• InChI: InChI=1S/C21H36N6O2S.HI/c1-7-22-19(24-14-21(5,28)17-11-10-16(4)29-17)23-12-8-9-18-25-26-20(30-6)27(18)13-15(2)3;/h10-11,15,28H,7-9,12-14H2,1-6H3,(H2,22,23,24);1H
• InChIKey: LNGVNOORXPPXOF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 100.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111664138) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCc1nnc(SC)n1CC(C)C.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The InChIKey is LNGVNOORXPPXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2S.HI/c1-7-22-19(24-14-21(5,28)17-11-10-16(4)29-17)23-12-8-9-18-25-26-20(30-6)27(18)13-15(2)3;/h10-11,15,28H,7-9,12-14H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 564.54 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111664138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).