1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C19H32IN3O4S — CID 109494352

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109494352) has the molecular formula C19H32IN3O4S and a molecular weight of 525.45 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109494352
• Molecular Formula: C19H32IN3O4S
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.12
• IUPAC Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C19H31N3O4S.HI/c1-4-20-19(21-11-15-9-10-27(24,25)13-15)22-12-18(23)16-5-7-17(8-6-16)26-14(2)3;/h5-8,14-15,18,23H,4,9-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: ISRMVJCQSDGYFU-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	2.12
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-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109494352) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCS(=O)(=O)C1.I.

What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is ISRMVJCQSDGYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S.HI/c1-4-20-19(21-11-15-9-10-27(24,25)13-15)22-12-18(23)16-5-7-17(8-6-16)26-14(2)3;/h5-8,14-15,18,23H,4,9-13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 525.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109494352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).