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

C23H39IN6OS — CID 111589719

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

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111589719) has the molecular formula C23H39IN6OS and a molecular weight of 574.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111589719
• Molecular Formula: C23H39IN6OS
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.20
• IUPAC Name: 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCc1ccc(C)c(OC)c1.I
• InChI: InChI=1S/C23H38N6OS.HI/c1-7-24-22(26-14-12-19-11-10-18(4)20(15-19)30-5)25-13-8-9-21-27-28-23(31-6)29(21)16-17(2)3;/h10-11,15,17H,7-9,12-14,16H2,1-6H3,(H2,24,25,26);1H
• InChIKey: AOHJPZZFTLUAOI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111589719) is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCc1ccc(C)c(OC)c1.I.

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

The InChIKey is AOHJPZZFTLUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6OS.HI/c1-7-24-22(26-14-12-19-11-10-18(4)20(15-19)30-5)25-13-8-9-21-27-28-23(31-6)29(21)16-17(2)3;/h10-11,15,17H,7-9,12-14,16H2,1-6H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 574.58 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111589719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).