1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C21H40IN7 — CID 111128162

About 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111128162) has the molecular formula C21H40IN7 and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111128162
• Molecular Formula: C21H40IN7
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N\C)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H39N7.HI/c1-4-6-9-19(5-2)18-26-20(22-3)23-12-8-13-27-14-16-28(17-15-27)21-24-10-7-11-25-21;/h7,10-11,19H,4-6,8-9,12-18H2,1-3H3,(H2,22,23,26);1H
• InChIKey: PVCDHVMZALPHFV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.99
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 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111128162) is 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is PVCDHVMZALPHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7.HI/c1-4-6-9-19(5-2)18-26-20(22-3)23-12-8-13-27-14-16-28(17-15-27)21-24-10-7-11-25-21;/h7,10-11,19H,4-6,8-9,12-18H2,1-3H3,(H2,22,23,26);1H.

What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111128162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).