1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H37IN4O — CID 111715607

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111715607) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111715607
• Molecular Formula: C22H37IN4O
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C22H36N4O.HI/c1-5-23-22(26-14-18(9-11-27)12-16(2)3)24-10-8-19-15-25-21-13-17(4)6-7-20(19)21;/h6-7,13,15-16,18,25,27H,5,8-12,14H2,1-4H3,(H2,23,24,26);1H
• InChIKey: HLQMZRDKFQJNTC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 72.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111715607) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is HLQMZRDKFQJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-5-23-22(26-14-18(9-11-27)12-16(2)3)24-10-8-19-15-25-21-13-17(4)6-7-20(19)21;/h6-7,13,15-16,18,25,27H,5,8-12,14H2,1-4H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111715607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).