1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C21H37IN4O2S — CID 111204027

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111204027) has the molecular formula C21H37IN4O2S and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
• PubChem CID: 111204027
• Molecular Formula: C21H37IN4O2S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
• SMILES: C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)CCC(C)C.I
• InChI: InChI=1S/C21H36N4O2S.HI/c1-17(2)10-11-18(3)24-21(22-4)23-16-19-12-14-25(15-13-19)28(26,27)20-8-6-5-7-9-20;/h5-9,17-19H,10-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: YWBJAIPOTQQOCJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.69
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]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111204027) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)CCC(C)C.I.

What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?

The InChIKey is YWBJAIPOTQQOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S.HI/c1-17(2)10-11-18(3)24-21(22-4)23-16-19-12-14-25(15-13-19)28(26,27)20-8-6-5-7-9-20;/h5-9,17-19H,10-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 536.52 g/mol, XLogP of 3.69, 8 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]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111204027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).