1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C17H29BrIN3O2S — CID 111641891

About 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111641891) has the molecular formula C17H29BrIN3O2S and a molecular weight of 546.31 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111641891
• Molecular Formula: C17H29BrIN3O2S
• Molecular Weight: 546.31 g/mol
• Exact Mass: 545.02
• IUPAC Name: 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCOCC1CCOCC1)NCCc1ccc(Br)s1.I
• InChI: InChI=1S/C17H28BrN3O2S.HI/c1-19-17(21-9-5-15-3-4-16(18)24-15)20-8-2-10-23-13-14-6-11-22-12-7-14;/h3-4,14H,2,5-13H2,1H3,(H2,19,20,21);1H
• InChIKey: SYHYCAYFXNSRBM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.31
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111641891) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOCC1CCOCC1)NCCc1ccc(Br)s1.I.

What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is SYHYCAYFXNSRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2S.HI/c1-19-17(21-9-5-15-3-4-16(18)24-15)20-8-2-10-23-13-14-6-11-22-12-7-14;/h3-4,14H,2,5-13H2,1H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 546.31 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111641891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).