1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C23H43IN6O — CID 111715936

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111715936) has the molecular formula C23H43IN6O and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111715936
• Molecular Formula: C23H43IN6O
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(CC)(CC)CCO.I
• InChI: InChI=1S/C23H42N6O.HI/c1-5-23(6-2,10-16-30)19-27-22(24-7-3)26-18-20-9-11-25-21(17-20)29-14-12-28(8-4)13-15-29;/h9,11,17,30H,5-8,10,12-16,18-19H2,1-4H3,(H2,24,26,27);1H
• InChIKey: GHWIMJFKJIRSSW-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 76.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111715936) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(CC)CC2)c1)NCC(CC)(CC)CCO.I.

What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is GHWIMJFKJIRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6O.HI/c1-5-23(6-2,10-16-30)19-27-22(24-7-3)26-18-20-9-11-25-21(17-20)29-14-12-28(8-4)13-15-29;/h9,11,17,30H,5-8,10,12-16,18-19H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 546.54 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111715936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).