diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium

C13H21INO+ — CID 137375627

IUPACdiethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium
SMILESCC[N+](CC)(CCO)Cc1ccccc1I
InChIInChI=1S/C13H21INO/c1-3-15(4-2,9-10-16)11-12-7-5-6-8-13(12)14/h5-8,16H,3-4,9-11H2,1-2H3/q+1
InChIKeyXWVJIFDJJUJLLL-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.64
Rot. Bonds6

About diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium

diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium (PubChem CID 137375627) has the molecular formula C13H21INO+ and a molecular weight of 334.22 g/mol. Its IUPAC name is diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium.

Molecular Properties

Compound Namediethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium
PubChem CID137375627
Molecular FormulaC13H21INO+
Molecular Weight334.22 g/mol
Exact Mass334.07
IUPAC Namediethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium
SMILESCC[N+](CC)(CCO)Cc1ccccc1I
InChIInChI=1S/C13H21INO/c1-3-15(4-2,9-10-16)11-12-7-5-6-8-13(12)14/h5-8,16H,3-4,9-11H2,1-2H3/q+1
InChIKeyXWVJIFDJJUJLLL-UHFFFAOYSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.64
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 diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium?
The IUPAC name of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium (CID 137375627) is diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium.
What is the SMILES notation for diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium?
The canonical SMILES for diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium is CC[N+](CC)(CCO)Cc1ccccc1I.
What is the InChIKey of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium?
The InChIKey is XWVJIFDJJUJLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21INO/c1-3-15(4-2,9-10-16)11-12-7-5-6-8-13(12)14/h5-8,16H,3-4,9-11H2,1-2H3/q+1.
What are the key properties of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium?
diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium has a molecular weight of 334.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium is sourced from PubChem (CID 137375627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).