1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C21H33IN4O4S — CID 111240850

About 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111240850) has the molecular formula C21H33IN4O4S and a molecular weight of 564.49 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111240850
• Molecular Formula: C21H33IN4O4S
• Molecular Weight: 564.49 g/mol
• Exact Mass: 564.13
• IUPAC Name: 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1.I
• InChI: InChI=1S/C21H32N4O4S.HI/c1-2-3-14-28-15-5-12-23-21(24-13-11-19-6-4-16-29-19)25-17-18-7-9-20(10-8-18)30(22,26)27;/h4,6-10,16H,2-3,5,11-15,17H2,1H3,(H2,22,26,27)(H2,23,24,25);1H
• InChIKey: DTRBIHCDTAKZNA-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	3.03
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111240850) is 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1.I.

What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is DTRBIHCDTAKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S.HI/c1-2-3-14-28-15-5-12-23-21(24-13-11-19-6-4-16-29-19)25-17-18-7-9-20(10-8-18)30(22,26)27;/h4,6-10,16H,2-3,5,11-15,17H2,1H3,(H2,22,26,27)(H2,23,24,25);1H.

What are the key properties of 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 564.49 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111240850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).