1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

C17H26BrIN6O — CID 111698714

About 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111698714) has the molecular formula C17H26BrIN6O and a molecular weight of 537.24 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111698714
• Molecular Formula: C17H26BrIN6O
• Molecular Weight: 537.24 g/mol
• Exact Mass: 536.04
• IUPAC Name: 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCn1cnnc1CC)NCCOc1cccc(Br)c1.I
• InChI: InChI=1S/C17H25BrN6O.HI/c1-3-16-23-22-13-24(16)10-8-20-17(19-4-2)21-9-11-25-15-7-5-6-14(18)12-15;/h5-7,12-13H,3-4,8-11H2,1-2H3,(H2,19,20,21);1H
• InChIKey: VTSACYLQBKQDPS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.24
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111698714) is 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCn1cnnc1CC)NCCOc1cccc(Br)c1.I.

What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is VTSACYLQBKQDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6O.HI/c1-3-16-23-22-13-24(16)10-8-20-17(19-4-2)21-9-11-25-15-7-5-6-14(18)12-15;/h5-7,12-13H,3-4,8-11H2,1-2H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?

1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 537.24 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111698714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).