1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C18H33IN4O3S — CID 109409434

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109409434) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109409434
• Molecular Formula: C18H33IN4O3S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CO)c1ccccc1)NCCCN(C)S(=O)(=O)CC.I
• InChI: InChI=1S/C18H32N4O3S.HI/c1-4-19-18(20-12-9-13-22(3)26(24,25)5-2)21-14-17(15-23)16-10-7-6-8-11-16;/h6-8,10-11,17,23H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H
• InChIKey: QWLXVOKAGVMEEW-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	1.61
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-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109409434) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCN(C)S(=O)(=O)CC.I.

What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is QWLXVOKAGVMEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-4-19-18(20-12-9-13-22(3)26(24,25)5-2)21-14-17(15-23)16-10-7-6-8-11-16;/h6-8,10-11,17,23H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H.

What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109409434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).