2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide

C17H28Cl2IN3O2 — CID 109492306

About 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide (PubChem CID 109492306) has the molecular formula C17H28Cl2IN3O2 and a molecular weight of 504.24 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
• PubChem CID: 109492306
• Molecular Formula: C17H28Cl2IN3O2
• Molecular Weight: 504.24 g/mol
• Exact Mass: 503.06
• IUPAC Name: 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCCOC.I
• InChI: InChI=1S/C17H27Cl2N3O2.HI/c1-3-20-17(21-7-5-4-6-8-24-2)22-12-16(23)13-9-14(18)11-15(19)10-13;/h9-11,16,23H,3-8,12H2,1-2H3,(H2,20,21,22);1H
• InChIKey: ICPXWCJHMMXNIG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.24
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide (CID 109492306) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCCOC.I.

What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide?

The InChIKey is ICPXWCJHMMXNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N3O2.HI/c1-3-20-17(21-7-5-4-6-8-24-2)22-12-16(23)13-9-14(18)11-15(19)10-13;/h9-11,16,23H,3-8,12H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide?

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide has a molecular weight of 504.24 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide is sourced from PubChem (CID 109492306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).