2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C20H37IN4O3S — CID 111716231

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111716231) has the molecular formula C20H37IN4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111716231
• Molecular Formula: C20H37IN4O3S
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC)(CC)CCO)NCCNS(=O)(=O)c1ccc(C)cc1.I
• InChI: InChI=1S/C20H36N4O3S.HI/c1-5-20(6-2,12-15-25)16-23-19(21-7-3)22-13-14-24-28(26,27)18-10-8-17(4)9-11-18;/h8-11,24-25H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H
• InChIKey: JWTNZJMYGZYEON-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 102.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111716231) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCNS(=O)(=O)c1ccc(C)cc1.I.

What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is JWTNZJMYGZYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S.HI/c1-5-20(6-2,12-15-25)16-23-19(21-7-3)22-13-14-24-28(26,27)18-10-8-17(4)9-11-18;/h8-11,24-25H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 540.51 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111716231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).