1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C19H35IN4O3S — CID 111400454

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111400454) has the molecular formula C19H35IN4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111400454
• Molecular Formula: C19H35IN4O3S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC(C)C)NCCNS(=O)(=O)c1cc(C)ccc1C.I
• InChI: InChI=1S/C19H34N4O3S.HI/c1-15(2)14-26-12-6-9-21-19(20-5)22-10-11-23-27(24,25)18-13-16(3)7-8-17(18)4;/h7-8,13,15,23H,6,9-12,14H2,1-5H3,(H2,20,21,22);1H
• InChIKey: ZKFAOEUYMJDVAC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
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 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111400454) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCNS(=O)(=O)c1cc(C)ccc1C.I.

What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZKFAOEUYMJDVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S.HI/c1-15(2)14-26-12-6-9-21-19(20-5)22-10-11-23-27(24,25)18-13-16(3)7-8-17(18)4;/h7-8,13,15,23H,6,9-12,14H2,1-5H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111400454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).