1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C22H38IN7OS — CID 111008788

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111008788) has the molecular formula C22H38IN7OS and a molecular weight of 575.57 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111008788
• Molecular Formula: C22H38IN7OS
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc(SC)n1CC(C)C)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C22H37N7OS.HI/c1-17(2)16-29-20(26-27-22(29)31-4)10-7-11-24-21(23-3)25-15-18(19-9-8-14-30-19)28-12-5-6-13-28;/h8-9,14,17-18H,5-7,10-13,15-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: QDDBVTWJZOZFKY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 83.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111008788) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc(SC)n1CC(C)C)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The InChIKey is QDDBVTWJZOZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7OS.HI/c1-17(2)16-29-20(26-27-22(29)31-4)10-7-11-24-21(23-3)25-15-18(19-9-8-14-30-19)28-12-5-6-13-28;/h8-9,14,17-18H,5-7,10-13,15-16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 575.57 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111008788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).