1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide

C16H27I2N3O3 — CID 110975748

About 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110975748) has the molecular formula C16H27I2N3O3 and a molecular weight of 563.22 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide
• PubChem CID: 110975748
• Molecular Formula: C16H27I2N3O3
• Molecular Weight: 563.22 g/mol
• Exact Mass: 563.01
• IUPAC Name: 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1ccc(I)cc1)NCCCOC.I
• InChI: InChI=1S/C16H26IN3O3.HI/c1-3-18-16(19-9-4-10-22-2)20-11-14(21)12-23-15-7-5-13(17)6-8-15;/h5-8,14,21H,3-4,9-12H2,1-2H3,(H2,18,19,20);1H
• InChIKey: ZTWWQAZJVAFXAL-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.22
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
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-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110975748) is 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(I)cc1)NCCCOC.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

The InChIKey is ZTWWQAZJVAFXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN3O3.HI/c1-3-18-16(19-9-4-10-22-2)20-11-14(21)12-23-15-7-5-13(17)6-8-15;/h5-8,14,21H,3-4,9-12H2,1-2H3,(H2,18,19,20);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 563.22 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110975748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).