1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C16H22BrIN6O2 — CID 111700448

About 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111700448) has the molecular formula C16H22BrIN6O2 and a molecular weight of 537.20 g/mol. Its IUPAC name is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111700448
• Molecular Formula: C16H22BrIN6O2
• Molecular Weight: 537.20 g/mol
• Exact Mass: 536.00
• IUPAC Name: 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCc1cc(Br)c2c(c1)OCO2.I
• InChI: InChI=1S/C16H21BrN6O2.HI/c1-3-14-22-21-9-23(14)5-4-19-16(18-2)20-8-11-6-12(17)15-13(7-11)24-10-25-15;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,20);1H
• InChIKey: GUMYIYOTWLFWFM-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.20
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111700448) is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCc1cc(Br)c2c(c1)OCO2.I.

What is the InChIKey of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is GUMYIYOTWLFWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6O2.HI/c1-3-14-22-21-9-23(14)5-4-19-16(18-2)20-8-11-6-12(17)15-13(7-11)24-10-25-15;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,20);1H.

What are the key properties of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 537.20 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111700448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).