2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

C18H38IN7O2S — CID 111698419

About 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (PubChem CID 111698419) has the molecular formula C18H38IN7O2S and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
• PubChem CID: 111698419
• Molecular Formula: C18H38IN7O2S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
• SMILES: CCCCC(CC)C/N=C(\NCCNS(C)(=O)=O)NCCn1cnnc1CC.I
• InChI: InChI=1S/C18H37N7O2S.HI/c1-5-8-9-16(6-2)14-21-18(19-10-11-23-28(4,26)27)20-12-13-25-15-22-24-17(25)7-3;/h15-16,23H,5-14H2,1-4H3,(H2,19,20,21);1H
• InChIKey: FRJFNMOOPVTARE-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 113.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
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 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (CID 111698419) is 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCCNS(C)(=O)=O)NCCn1cnnc1CC.I.

What is the InChIKey of 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?

The InChIKey is FRJFNMOOPVTARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N7O2S.HI/c1-5-8-9-16(6-2)14-21-18(19-10-11-23-28(4,26)27)20-12-13-25-15-22-24-17(25)7-3;/h15-16,23H,5-14H2,1-4H3,(H2,19,20,21);1H.

What are the key properties of 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?

2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 1.76, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111698419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).