2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C18H20BrIN6O2 — CID 111013614

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013614) has the molecular formula C18H20BrIN6O2 and a molecular weight of 559.21 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111013614
• Molecular Formula: C18H20BrIN6O2
• Molecular Weight: 559.21 g/mol
• Exact Mass: 557.99
• IUPAC Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C18H19BrN6O2.HI/c1-2-20-18(22-10-16-24-23-15-5-3-4-6-25(15)16)21-9-12-7-13(19)17-14(8-12)26-11-27-17;/h3-8H,2,9-11H2,1H3,(H2,20,21,22);1H
• InChIKey: NEGFRTHHQKUNHZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 85.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.21
LogP ≤ 5	3.09
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 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013614) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)NCc1nnc2ccccn12.I.

What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is NEGFRTHHQKUNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O2.HI/c1-2-20-18(22-10-16-24-23-15-5-3-4-6-25(15)16)21-9-12-7-13(19)17-14(8-12)26-11-27-17;/h3-8H,2,9-11H2,1H3,(H2,20,21,22);1H.

What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 559.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).