2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

C20H33IN6O — CID 111762914

About 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111762914) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111762914
• Molecular Formula: C20H33IN6O
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCCCC(C)C)NCCc1noc(-c2ccccn2)n1.I
• InChI: InChI=1S/C20H32N6O.HI/c1-16(2)10-6-4-5-8-14-23-20(21-3)24-15-12-18-25-19(27-26-18)17-11-7-9-13-22-17;/h7,9,11,13,16H,4-6,8,10,12,14-15H2,1-3H3,(H2,21,23,24);1H
• InChIKey: KOXILTUQAHAQTL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111762914) is 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCCc1noc(-c2ccccn2)n1.I.

What is the InChIKey of 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is KOXILTUQAHAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-16(2)10-6-4-5-8-14-23-20(21-3)24-15-12-18-25-19(27-26-18)17-11-7-9-13-22-17;/h7,9,11,13,16H,4-6,8,10,12,14-15H2,1-3H3,(H2,21,23,24);1H.

What are the key properties of 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(7-methyloctyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111762914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).