1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C20H25IN8 — CID 111015014

About 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015014) has the molecular formula C20H25IN8 and a molecular weight of 504.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111015014
• Molecular Formula: C20H25IN8
• Molecular Weight: 504.38 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C20H24N8.HI/c1-3-21-20(23-14-19-26-25-18-10-6-7-12-28(18)19)22-11-13-27-15(2)24-16-8-4-5-9-17(16)27;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: WSMSKYATJWETOB-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	2.76
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-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015014) is 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCn1c(C)nc2ccccc21.I.

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

The InChIKey is WSMSKYATJWETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8.HI/c1-3-21-20(23-14-19-26-25-18-10-6-7-12-28(18)19)22-11-13-27-15(2)24-16-8-4-5-9-17(16)27;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,21,22,23);1H.

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

1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 504.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).