1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

C21H36IN5O — CID 111714508

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111714508) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111714508
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)NCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C21H35N5O.HI/c1-5-22-21(24-15-18(10-13-27)14-16(2)3)23-11-12-26-17(4)25-19-8-6-7-9-20(19)26;/h6-9,16,18,27H,5,10-15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: GHLXSJBCQOCSBG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	3.56
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-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 111714508) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCn1c(C)nc2ccccc21.I.

What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is GHLXSJBCQOCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-5-22-21(24-15-18(10-13-27)14-16(2)3)23-11-12-26-17(4)25-19-8-6-7-9-20(19)26;/h6-9,16,18,27H,5,10-15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111714508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).