1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C19H36IN5O2S — CID 111691821

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111691821) has the molecular formula C19H36IN5O2S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111691821
• Molecular Formula: C19H36IN5O2S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C19H35N5O2S.HI/c1-6-21-19(22-11-8-12-24(15(2)3)16(4)5)23-14-17-9-7-10-18(13-17)27(20,25)26;/h7,9-10,13,15-16H,6,8,11-12,14H2,1-5H3,(H2,20,25,26)(H2,21,22,23);1H
• InChIKey: IFLOTJXIWLEGJK-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111691821) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCN(C(C)C)C(C)C.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is IFLOTJXIWLEGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S.HI/c1-6-21-19(22-11-8-12-24(15(2)3)16(4)5)23-14-17-9-7-10-18(13-17)27(20,25)26;/h7,9-10,13,15-16H,6,8,11-12,14H2,1-5H3,(H2,20,25,26)(H2,21,22,23);1H.

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111691821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).