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

C12H19INO+ — CID 171347134

IUPAC2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCc1cccc(I)c1
InChIInChI=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
InChIKeyPGTRIWJRPNGJPX-UHFFFAOYSA-N
MW320.19 g/mol
LogP1.90
Rot. Bonds5

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 Name2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium
PubChem CID171347134
Molecular FormulaC12H19INO+
Molecular Weight320.19 g/mol
Exact Mass320.05
IUPAC Name2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCc1cccc(I)c1
InChIInChI=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
InChIKeyPGTRIWJRPNGJPX-UHFFFAOYSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).