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

C18H31BrIN3O2S — CID 111643821

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

1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643821) has the molecular formula C18H31BrIN3O2S and a molecular weight of 560.34 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643821
• Molecular Formula: C18H31BrIN3O2S
• Molecular Weight: 560.34 g/mol
• Exact Mass: 559.04
• IUPAC Name: 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOCC1)NCCc1ccc(Br)s1.I
• InChI: InChI=1S/C18H30BrN3O2S.HI/c1-2-20-18(22-10-6-16-4-5-17(19)25-16)21-9-3-11-24-14-15-7-12-23-13-8-15;/h4-5,15H,2-3,6-14H2,1H3,(H2,20,21,22);1H
• InChIKey: NINHKYCNBIQQDA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.34
LogP ≤ 5	4.06
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]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643821) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCc1ccc(Br)s1.I.

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

The InChIKey is NINHKYCNBIQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN3O2S.HI/c1-2-20-18(22-10-6-16-4-5-17(19)25-16)21-9-3-11-24-14-15-7-12-23-13-8-15;/h4-5,15H,2-3,6-14H2,1H3,(H2,20,21,22);1H.

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

1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 560.34 g/mol, XLogP of 4.06, 10 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]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).