1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C17H37IN4O3S — CID 111573590

About 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111573590) has the molecular formula C17H37IN4O3S and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111573590
• Molecular Formula: C17H37IN4O3S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C17H36N4O3S.HI/c1-14(2)12-21-8-9-24-15(13-21)11-20-16(18-6)19-7-10-25(22,23)17(3,4)5;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
• InChIKey: WHIZGMQXKRXXKT-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	1.34
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-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111573590) is 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is WHIZGMQXKRXXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O3S.HI/c1-14(2)12-21-8-9-24-15(13-21)11-20-16(18-6)19-7-10-25(22,23)17(3,4)5;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H.

What are the key properties of 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111573590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).