1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C21H33IN4OS — CID 109420601

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109420601) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109420601
• Molecular Formula: C21H33IN4OS
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCCc1ccc(N(C)C)cc1.I
• InChI: InChI=1S/C21H32N4OS.HI/c1-5-22-20(24-16-21(2,26)19-9-7-15-27-19)23-14-6-8-17-10-12-18(13-11-17)25(3)4;/h7,9-13,15,26H,5-6,8,14,16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: AEMLCVICEBODAI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109420601) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCCc1ccc(N(C)C)cc1.I.

What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is AEMLCVICEBODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-5-22-20(24-16-21(2,26)19-9-7-15-27-19)23-14-6-8-17-10-12-18(13-11-17)25(3)4;/h7,9-13,15,26H,5-6,8,14,16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109420601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).