1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H30BrIN4O2S — CID 111657965

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111657965) has the molecular formula C17H30BrIN4O2S and a molecular weight of 561.33 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111657965
• Molecular Formula: C17H30BrIN4O2S
• Molecular Weight: 561.33 g/mol
• Exact Mass: 560.03
• IUPAC Name: 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1ccc(Br)s1.I
• InChI: InChI=1S/C17H29BrN4O2S.HI/c1-3-19-16(20-7-6-14-4-5-15(18)25-14)21-12-17(2,23)13-22-8-10-24-11-9-22;/h4-5,23H,3,6-13H2,1-2H3,(H2,19,20,21);1H
• InChIKey: VNMHFYKWSYDODB-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.33
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
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-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111657965) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1ccc(Br)s1.I.

What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is VNMHFYKWSYDODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN4O2S.HI/c1-3-19-16(20-7-6-14-4-5-15(18)25-14)21-12-17(2,23)13-22-8-10-24-11-9-22;/h4-5,23H,3,6-13H2,1-2H3,(H2,19,20,21);1H.

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

1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 561.33 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111657965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).