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

C20H40IN5O2S — CID 111315695

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

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111315695) has the molecular formula C20H40IN5O2S and a molecular weight of 541.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111315695
• Molecular Formula: C20H40IN5O2S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCC1(N2CCOCC2)CCSC1.I
• InChI: InChI=1S/C20H39N5O2S.HI/c1-4-21-18(22-15-19(2,3)24-6-10-26-11-7-24)23-16-20(5-14-28-17-20)25-8-12-27-13-9-25;/h4-17H2,1-3H3,(H2,21,22,23);1H
• InChIKey: ZWJVJRSFKKRSNJ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111315695) is 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC1(N2CCOCC2)CCSC1.I.

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

The InChIKey is ZWJVJRSFKKRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2S.HI/c1-4-21-18(22-15-19(2,3)24-6-10-26-11-7-24)23-16-20(5-14-28-17-20)25-8-12-27-13-9-25;/h4-17H2,1-3H3,(H2,21,22,23);1H.

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

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 541.54 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111315695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).