1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C24H41IN6 — CID 111341346

About 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111341346) has the molecular formula C24H41IN6 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111341346
• Molecular Formula: C24H41IN6
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCn1ccc2ccccc21.I
• InChI: InChI=1S/C24H40N6.HI/c1-5-25-24(27-19-23(20(2)3)30-17-15-28(4)16-18-30)26-12-8-13-29-14-11-21-9-6-7-10-22(21)29;/h6-7,9-11,14,20,23H,5,8,12-13,15-19H2,1-4H3,(H2,25,26,27);1H
• InChIKey: YAZSLVVZIXYWKD-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 47.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111341346) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCn1ccc2ccccc21.I.

What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is YAZSLVVZIXYWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6.HI/c1-5-25-24(27-19-23(20(2)3)30-17-15-28(4)16-18-30)26-12-8-13-29-14-11-21-9-6-7-10-22(21)29;/h6-7,9-11,14,20,23H,5,8,12-13,15-19H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 540.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111341346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).