1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

C19H33IN4O2S — CID 111179640

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179640) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
• PubChem CID: 111179640
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.I
• InChI: InChI=1S/C19H32N4O2S.HI/c1-4-20-19(21-14-16(2)3)22-15-17-10-12-23(13-11-17)26(24,25)18-8-6-5-7-9-18;/h5-9,16-17H,4,10-15H2,1-3H3,(H2,20,21,22);1H
• InChIKey: IZKZRSJNSQWSDC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (CID 111179640) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.I.

What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?

The InChIKey is IZKZRSJNSQWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-4-20-19(21-14-16(2)3)22-15-17-10-12-23(13-11-17)26(24,25)18-8-6-5-7-9-18;/h5-9,16-17H,4,10-15H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).