2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium

C₁₂H₁₉INO+ — CID 171347134

About 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium

2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium (PubChem CID 171347134) has the molecular formula C₁₂H₁₉INO+ and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium
• PubChem CID: 171347134
• Molecular Formula: C₁₂H₁₉INO+
• Molecular Weight: 320.19 g/mol
• Exact Mass: 320.05
• IUPAC Name: 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium
• SMILES: C[N+](C)(CCO)CCc1cccc(I)c1
• InChI: InChI=1S/C12H19INO/c1-14(2,8-9-15)7-6-11-4-3-5-12(13)10-11/h3-5,10,15H,6-9H2,1-2H3/q+1
• InChIKey: PGTRIWJRPNGJPX-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.19
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium?

The IUPAC name of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium (CID 171347134) is 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium.

What is the SMILES notation for 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium?

The canonical SMILES for 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium is C[N+](C)(CCO)CCc1cccc(I)c1.

What is the InChIKey of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium?

The InChIKey is PGTRIWJRPNGJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19INO/c1-14(2,8-9-15)7-6-11-4-3-5-12(13)10-11/h3-5,10,15H,6-9H2,1-2H3/q+1.

What are the key properties of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium?

2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium has a molecular weight of 320.19 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 171347134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171347134 — identifiers, structure, computed properties (public domain)

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