1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H35IN4O3S2 — CID 111673883

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111673883) has the molecular formula C19H35IN4O3S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111673883
• Molecular Formula: C19H35IN4O3S2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.12
• IUPAC Name: 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Cc1cccs1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
• InChI: InChI=1S/C19H34N4O3S2.HI/c1-5-20-19(22-12-15(2)11-18-7-6-9-27-18)21-8-10-28(24,25)23-13-16(3)26-17(4)14-23;/h6-7,9,15-17H,5,8,10-14H2,1-4H3,(H2,20,21,22);1H
• InChIKey: YNOAAAFCBOWPHA-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
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-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111673883) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Cc1cccs1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I.

What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is YNOAAAFCBOWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S2.HI/c1-5-20-19(22-12-15(2)11-18-7-6-9-27-18)21-8-10-28(24,25)23-13-16(3)26-17(4)14-23;/h6-7,9,15-17H,5,8,10-14H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111673883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).