1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide

C19H29IN4O2S — CID 111655143

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111655143) has the molecular formula C19H29IN4O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111655143
• Molecular Formula: C19H29IN4O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.11
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC(C)(O)c1ccsc1.I
• InChI: InChI=1S/C19H28N4O2S.HI/c1-6-20-18(23-12-19(4,24)15-7-8-26-11-15)22-10-16-14(3)17(25-5)13(2)9-21-16;/h7-9,11,24H,6,10,12H2,1-5H3,(H2,20,22,23);1H
• InChIKey: JZKGCLQVCSJDSC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111655143) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC(C)(O)c1ccsc1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is JZKGCLQVCSJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.HI/c1-6-20-18(23-12-19(4,24)15-7-8-26-11-15)22-10-16-14(3)17(25-5)13(2)9-21-16;/h7-9,11,24H,6,10,12H2,1-5H3,(H2,20,22,23);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111655143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).