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

C18H24IN5O4S — CID 111359373

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111359373) has the molecular formula C18H24IN5O4S and a molecular weight of 533.39 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111359373
• Molecular Formula: C18H24IN5O4S
• Molecular Weight: 533.39 g/mol
• Exact Mass: 533.06
• IUPAC Name: 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1ccccc1C.I
• InChI: InChI=1S/C18H23N5O4S.HI/c1-14-6-3-4-7-15(14)13-21-18(19-2)20-10-11-22-28(26,27)17-9-5-8-16(12-17)23(24)25;/h3-9,12,22H,10-11,13H2,1-2H3,(H2,19,20,21);1H
• InChIKey: YWFHMCPPZLDFMY-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	2.16
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 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111359373) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1ccccc1C.I.

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

The InChIKey is YWFHMCPPZLDFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S.HI/c1-14-6-3-4-7-15(14)13-21-18(19-2)20-10-11-22-28(26,27)17-9-5-8-16(12-17)23(24)25;/h3-9,12,22H,10-11,13H2,1-2H3,(H2,19,20,21);1H.

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 533.39 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111359373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).