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

C22H38IN7O — CID 111936232

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

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111936232) has the molecular formula C22H38IN7O and a molecular weight of 543.50 g/mol. Its IUPAC name is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111936232
• Molecular Formula: C22H38IN7O
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCc1nnc2ccccn12.I
• InChI: InChI=1S/C22H37N7O.HI/c1-4-18(5-2)19(28-13-15-30-16-14-28)17-25-22(23-6-3)24-11-10-21-27-26-20-9-7-8-12-29(20)21;/h7-9,12,18-19H,4-6,10-11,13-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: AMUPVBPAKIQSDX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 79.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	2.58
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-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111936232) is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCc1nnc2ccccn12.I.

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

The InChIKey is AMUPVBPAKIQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O.HI/c1-4-18(5-2)19(28-13-15-30-16-14-28)17-25-22(23-6-3)24-11-10-21-27-26-20-9-7-8-12-29(20)21;/h7-9,12,18-19H,4-6,10-11,13-17H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 543.50 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111936232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).