1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C19H39IN4O2S — CID 111832216

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111832216) has the molecular formula C19H39IN4O2S and a molecular weight of 514.52 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111832216
• Molecular Formula: C19H39IN4O2S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCCOC)NCC1(N2CCSCC2)CCCCC1.I
• InChI: InChI=1S/C19H38N4O2S.HI/c1-20-18(21-9-6-12-25-14-13-24-2)22-17-19(7-4-3-5-8-19)23-10-15-26-16-11-23;/h3-17H2,1-2H3,(H2,20,21,22);1H
• InChIKey: BNSSPACBONMFJI-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111832216) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC1(N2CCSCC2)CCCCC1.I.

What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The InChIKey is BNSSPACBONMFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2S.HI/c1-20-18(21-9-6-12-25-14-13-24-2)22-17-19(7-4-3-5-8-19)23-10-15-26-16-11-23;/h3-17H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 514.52 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111832216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).