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

C23H31IN6 — CID 111516876

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

2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111516876) has the molecular formula C23H31IN6 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111516876
• Molecular Formula: C23H31IN6
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCn1cnnc1CC.I
• InChI: InChI=1S/C23H30N6.HI/c1-3-22-28-27-18-29(22)16-15-25-23(24-4-2)26-17-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,18,21H,3-4,15-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: HFPYHGZNYPJHTB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111516876) is 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCn1cnnc1CC.I.

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

The InChIKey is HFPYHGZNYPJHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6.HI/c1-3-22-28-27-18-29(22)16-15-25-23(24-4-2)26-17-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,18,21H,3-4,15-17H2,1-2H3,(H2,24,25,26);1H.

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

2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 518.45 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111516876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).