1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C16H31IN6O2 — CID 111896020

About 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111896020) has the molecular formula C16H31IN6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111896020
• Molecular Formula: C16H31IN6O2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 466.16
• IUPAC Name: 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCOCC.I
• InChI: InChI=1S/C16H30N6O2.HI/c1-3-17-15(19-10-13-24-4-2)18-9-7-12-22-16(23)21-11-6-5-8-14(21)20-22;/h3-13H2,1-2H3,(H2,17,18,19);1H
• InChIKey: LUNPNJMMJUHBMH-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111896020) is 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCOCC.I.

What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is LUNPNJMMJUHBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2.HI/c1-3-17-15(19-10-13-24-4-2)18-9-7-12-22-16(23)21-11-6-5-8-14(21)20-22;/h3-13H2,1-2H3,(H2,17,18,19);1H.

What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111896020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).