1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C22H36IN5O — CID 111713294

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111713294) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
• PubChem CID: 111713294
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)C/N=C(\NCC)NCCc1nccn1Cc1ccccc1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-3-8-19(12-16-28)17-26-22(23-4-2)25-13-11-21-24-14-15-27(21)18-20-9-6-5-7-10-20;/h5-7,9-10,14-15,19,28H,3-4,8,11-13,16-18H2,1-2H3,(H2,23,25,26);1H
• InChIKey: KNXYVUJZVRSEFW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.45
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-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111713294) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCc1nccn1Cc1ccccc1.I.

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

The InChIKey is KNXYVUJZVRSEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-3-8-19(12-16-28)17-26-22(23-4-2)25-13-11-21-24-14-15-27(21)18-20-9-6-5-7-10-20;/h5-7,9-10,14-15,19,28H,3-4,8,11-13,16-18H2,1-2H3,(H2,23,25,26);1H.

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

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111713294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).