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

C19H34IN7O2 — CID 111146906

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

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111146906) has the molecular formula C19H34IN7O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146906
• Molecular Formula: C19H34IN7O2
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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\CCCN1CCCC1=O)NCCCn1nc2n(c1=O)CCCC2.I
• InChI: InChI=1S/C19H33N7O2.HI/c1-2-20-18(21-10-6-13-24-12-5-9-17(24)27)22-11-7-15-26-19(28)25-14-4-3-8-16(25)23-26;/h2-15H2,1H3,(H2,20,21,22);1H
• InChIKey: CBRFAPHRJBRDHF-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	0.96
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-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111146906) is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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\CCCN1CCCC1=O)NCCCn1nc2n(c1=O)CCCC2.I.

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

The InChIKey is CBRFAPHRJBRDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O2.HI/c1-2-20-18(21-10-6-13-24-12-5-9-17(24)27)22-11-7-15-26-19(28)25-14-4-3-8-16(25)23-26;/h2-15H2,1H3,(H2,20,21,22);1H.

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

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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 519.43 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[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 111146906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).