1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C24H43IN6 — CID 111261238

About 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111261238) has the molecular formula C24H43IN6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111261238
• Molecular Formula: C24H43IN6
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.26
• IUPAC Name: 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCC1CCCN1CC.I
• InChI: InChI=1S/C24H42N6.HI/c1-4-25-24(27-19-23-12-9-13-30(23)6-3)26-18-21-10-7-8-11-22(21)20-29-16-14-28(5-2)15-17-29;/h7-8,10-11,23H,4-6,9,12-20H2,1-3H3,(H2,25,26,27);1H
• InChIKey: CBJBGRYTCIZDRW-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 46.14 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	542.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111261238) is 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCC1CCCN1CC.I.

What is the InChIKey of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is CBJBGRYTCIZDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6.HI/c1-4-25-24(27-19-23-12-9-13-30(23)6-3)26-18-21-10-7-8-11-22(21)20-29-16-14-28(5-2)15-17-29;/h7-8,10-11,23H,4-6,9,12-20H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 542.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111261238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).