1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H41IN6S — CID 111011706

About 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111011706) has the molecular formula C22H41IN6S and a molecular weight of 548.58 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111011706
• Molecular Formula: C22H41IN6S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCN(C)CC1.I
• InChI: InChI=1S/C22H40N6S.HI/c1-3-23-22(24-10-4-5-11-27-16-14-26(2)15-17-27)25-19-20(21-9-8-18-29-21)28-12-6-7-13-28;/h8-9,18,20H,3-7,10-17,19H2,1-2H3,(H2,23,24,25);1H
• InChIKey: DUZNKYDCBOBHNC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111011706) is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCN(C)CC1.I.

What is the InChIKey of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is DUZNKYDCBOBHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6S.HI/c1-3-23-22(24-10-4-5-11-27-16-14-26(2)15-17-27)25-19-20(21-9-8-18-29-21)28-12-6-7-13-28;/h8-9,18,20H,3-7,10-17,19H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 548.58 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).