1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C20H33IN8 — CID 111494143

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111494143) has the molecular formula C20H33IN8 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111494143
• Molecular Formula: C20H33IN8
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.19
• IUPAC Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\Cc1ccccn1)NCC1CCCN1CC.I
• InChI: InChI=1S/C20H32N8.HI/c1-3-19-26-25-16-28(19)13-11-22-20(23-14-17-8-5-6-10-21-17)24-15-18-9-7-12-27(18)4-2;/h5-6,8,10,16,18H,3-4,7,9,11-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: JSKVPCKLKVSLLK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 83.26 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	512.44
LogP ≤ 5	2.07
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111494143) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\Cc1ccccn1)NCC1CCCN1CC.I.

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

The InChIKey is JSKVPCKLKVSLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8.HI/c1-3-19-26-25-16-28(19)13-11-22-20(23-14-17-8-5-6-10-21-17)24-15-18-9-7-12-27(18)4-2;/h5-6,8,10,16,18H,3-4,7,9,11-15H2,1-2H3,(H2,22,23,24);1H.

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111494143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).