1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

C18H31IN6O2S — CID 110990770

About 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 110990770) has the molecular formula C18H31IN6O2S and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
• PubChem CID: 110990770
• Molecular Formula: C18H31IN6O2S
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.13
• IUPAC Name: 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC1CCCC1.I
• InChI: InChI=1S/C18H30N6O2S.HI/c1-19-18(22-16-6-2-3-7-16)21-10-15-27(25,26)24-13-11-23(12-14-24)17-8-4-5-9-20-17;/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3,(H2,19,21,22);1H
• InChIKey: GGJBKFFPFDENNI-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 89.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

The IUPAC name of 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (CID 110990770) is 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC1CCCC1.I.

What is the InChIKey of 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

The InChIKey is GGJBKFFPFDENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2S.HI/c1-19-18(22-16-6-2-3-7-16)21-10-15-27(25,26)24-13-11-23(12-14-24)17-8-4-5-9-20-17;/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3,(H2,19,21,22);1H.

What are the key properties of 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?

1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110990770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).