1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C22H46IN5O — CID 111989678

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111989678) has the molecular formula C22H46IN5O and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111989678
• Molecular Formula: C22H46IN5O
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.27
• IUPAC Name: 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)CN/C(=N/CC1(N2CCCCC2)CCN(C)CC1)NCC.I
• InChI: InChI=1S/C22H45N5O.HI/c1-4-9-20(10-17-28)18-24-21(23-5-2)25-19-22(11-15-26(3)16-12-22)27-13-7-6-8-14-27;/h20,28H,4-19H2,1-3H3,(H2,23,24,25);1H
• InChIKey: ZQZOKSFASWMESL-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 63.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
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-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111989678) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/CC1(N2CCCCC2)CCN(C)CC1)NCC.I.

What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZQZOKSFASWMESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O.HI/c1-4-9-20(10-17-28)18-24-21(23-5-2)25-19-22(11-15-26(3)16-12-22)27-13-7-6-8-14-27;/h20,28H,4-19H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.55 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111989678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).