1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C21H33IN4OS — CID 111582841

About 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582841) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111582841
• Molecular Formula: C21H33IN4OS
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1cccs1)NCCCCn1c(C)cccc1=O.I
• InChI: InChI=1S/C21H32N4OS.HI/c1-5-22-20(24-16-21(3,4)18-11-9-15-27-18)23-13-6-7-14-25-17(2)10-8-12-19(25)26;/h8-12,15H,5-7,13-14,16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: URUJUGXNPCAAGZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582841) is 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccs1)NCCCCn1c(C)cccc1=O.I.

What is the InChIKey of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is URUJUGXNPCAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-5-22-20(24-16-21(3,4)18-11-9-15-27-18)23-13-6-7-14-25-17(2)10-8-12-19(25)26;/h8-12,15H,5-7,13-14,16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).