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

C24H41IN6 — CID 111341378

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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111341378) has the molecular formula C24H41IN6 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111341378
• Molecular Formula: C24H41IN6
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1ccc2ccccc21)NCCCCN1CCN(CC)CC1.I
• InChI: InChI=1S/C24H40N6.HI/c1-3-25-24(26-13-7-8-15-29-20-18-28(4-2)19-21-29)27-14-9-16-30-17-12-22-10-5-6-11-23(22)30;/h5-6,10-12,17H,3-4,7-9,13-16,18-21H2,1-2H3,(H2,25,26,27);1H
• InChIKey: BLOFIYZUHODGSD-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 47.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.62
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-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide (CID 111341378) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1ccc2ccccc21)NCCCCN1CCN(CC)CC1.I.

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

The InChIKey is BLOFIYZUHODGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6.HI/c1-3-25-24(26-13-7-8-15-29-20-18-28(4-2)19-21-29)27-14-9-16-30-17-12-22-10-5-6-11-23(22)30;/h5-6,10-12,17H,3-4,7-9,13-16,18-21H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 540.54 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111341378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).