2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide

C12H19BrINO2 — CID 137375787

IUPAC2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCOc1cccc(I)c1.[Br-]
InChIInChI=1S/C12H19INO2.BrH/c1-14(2,6-8-15)7-9-16-12-5-3-4-11(13)10-12;/h3-5,10,15H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyBZRQKSJKNYZWAA-UHFFFAOYSA-M
MW416.10 g/mol
LogP-1.26
Rot. Bonds6

About 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide

2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide (PubChem CID 137375787) has the molecular formula C12H19BrINO2 and a molecular weight of 416.10 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide
PubChem CID137375787
Molecular FormulaC12H19BrINO2
Molecular Weight416.10 g/mol
Exact Mass414.96
IUPAC Name2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCOc1cccc(I)c1.[Br-]
InChIInChI=1S/C12H19INO2.BrH/c1-14(2,6-8-15)7-9-16-12-5-3-4-11(13)10-12;/h3-5,10,15H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyBZRQKSJKNYZWAA-UHFFFAOYSA-M
XLogP-1.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.10
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-iodophenoxy)ethyl]-dimethylazanium bromide?
The IUPAC name of 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide (CID 137375787) is 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide.
What is the SMILES notation for 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide?
The canonical SMILES for 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide is C[N+](C)(CCO)CCOc1cccc(I)c1.[Br-].
What is the InChIKey of 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide?
The InChIKey is BZRQKSJKNYZWAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19INO2.BrH/c1-14(2,6-8-15)7-9-16-12-5-3-4-11(13)10-12;/h3-5,10,15H,6-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide?
2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide has a molecular weight of 416.10 g/mol, XLogP of -1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-(3-iodophenoxy)ethyl]-dimethylazanium bromide is sourced from PubChem (CID 137375787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).