1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H25IN4O4S — CID 111200889

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111200889) has the molecular formula C18H25IN4O4S and a molecular weight of 520.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111200889
• Molecular Formula: C18H25IN4O4S
• Molecular Weight: 520.39 g/mol
• Exact Mass: 520.06
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C18H24N4O4S.HI/c1-20-18(21-11-13-4-7-15(8-5-13)27(19,23)24)22-12-14-6-9-16(25-2)17(10-14)26-3;/h4-10H,11-12H2,1-3H3,(H2,19,23,24)(H2,20,21,22);1H
• InChIKey: VWTNTBHWKDFFEJ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 115.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111200889) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is VWTNTBHWKDFFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S.HI/c1-20-18(21-11-13-4-7-15(8-5-13)27(19,23)24)22-12-14-6-9-16(25-2)17(10-14)26-3;/h4-10H,11-12H2,1-3H3,(H2,19,23,24)(H2,20,21,22);1H.

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 520.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111200889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).