1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H41IN4O — CID 111715579

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111715579) has the molecular formula C23H41IN4O and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111715579
• Molecular Formula: C23H41IN4O
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C23H40N4O.HI/c1-4-24-23(25-17-20(12-15-28)16-19(2)3)26-18-22(27-13-8-9-14-27)21-10-6-5-7-11-21;/h5-7,10-11,19-20,22,28H,4,8-9,12-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: FVZZTCQIMOMWSA-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111715579) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCC(c1ccccc1)N1CCCC1.I.

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

The InChIKey is FVZZTCQIMOMWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O.HI/c1-4-24-23(25-17-20(12-15-28)16-19(2)3)26-18-22(27-13-8-9-14-27)21-10-6-5-7-11-21;/h5-7,10-11,19-20,22,28H,4,8-9,12-18H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 516.51 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111715579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).