1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C19H26IN5O4S — CID 111359375

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111359375) has the molecular formula C19H26IN5O4S and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111359375
• Molecular Formula: C19H26IN5O4S
• Molecular Weight: 547.42 g/mol
• Exact Mass: 547.08
• IUPAC Name: 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1C)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I
• InChI: InChI=1S/C19H25N5O4S.HI/c1-3-20-19(22-14-16-8-5-4-7-15(16)2)21-11-12-23-29(27,28)18-10-6-9-17(13-18)24(25)26;/h4-10,13,23H,3,11-12,14H2,1-2H3,(H2,20,21,22);1H
• InChIKey: DZCJDQJAWCATEX-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111359375) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I.

What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is DZCJDQJAWCATEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S.HI/c1-3-20-19(22-14-16-8-5-4-7-15(16)2)21-11-12-23-29(27,28)18-10-6-9-17(13-18)24(25)26;/h4-10,13,23H,3,11-12,14H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 547.42 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111359375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).