3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C21H30IN3O4S — CID 111297210

About 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111297210) has the molecular formula C21H30IN3O4S and a molecular weight of 547.46 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111297210
• Molecular Formula: C21H30IN3O4S
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.10
• IUPAC Name: 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C21H29N3O4S.HI/c1-22-21(23-13-8-14-29(25,26)19-9-6-5-7-10-19)24(2)16-17-11-12-18(27-3)15-20(17)28-4;/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,22,23);1H
• InChIKey: UHQDGILZUIERLK-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111297210) is 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(OC)cc1OC.I.

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

The InChIKey is UHQDGILZUIERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S.HI/c1-22-21(23-13-8-14-29(25,26)19-9-6-5-7-10-19)24(2)16-17-11-12-18(27-3)15-20(17)28-4;/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,22,23);1H.

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

3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111297210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).