1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide

C19H33IN4O5S — CID 111871506

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide (PubChem CID 111871506) has the molecular formula C19H33IN4O5S and a molecular weight of 556.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
• PubChem CID: 111871506
• Molecular Formula: C19H33IN4O5S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.12
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
• SMILES: CC(C)COCCC/N=C(\NCCS(N)(=O)=O)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C19H32N4O5S.HI/c1-15(2)14-26-9-3-7-21-19(22-8-12-29(20,24)25)23-16-5-6-17-18(13-16)28-11-4-10-27-17;/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
• InChIKey: XGERFVCWZNNPCS-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 124.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide (CID 111871506) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide is CC(C)COCCC/N=C(\NCCS(N)(=O)=O)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?

The InChIKey is XGERFVCWZNNPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5S.HI/c1-15(2)14-26-9-3-7-21-19(22-8-12-29(20,24)25)23-16-5-6-17-18(13-16)28-11-4-10-27-17;/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111871506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).