bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide

C5H13Br2NO — CID 14859571

IUPACbromomethyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC[N+](C)(CBr)CCO.[Br-]
InChIInChI=1S/C5H13BrNO.BrH/c1-7(2,5-6)3-4-8;/h8H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyKSPJYQWZOMNERQ-UHFFFAOYSA-M
MW262.97 g/mol
LogP-2.59
Rot. Bonds3

About bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide

bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide (PubChem CID 14859571) has the molecular formula C5H13Br2NO and a molecular weight of 262.97 g/mol. Its IUPAC name is bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide.

Molecular Properties

Compound Namebromomethyl-(2-hydroxyethyl)-dimethylazanium bromide
PubChem CID14859571
Molecular FormulaC5H13Br2NO
Molecular Weight262.97 g/mol
Exact Mass260.94
IUPAC Namebromomethyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC[N+](C)(CBr)CCO.[Br-]
InChIInChI=1S/C5H13BrNO.BrH/c1-7(2,5-6)3-4-8;/h8H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyKSPJYQWZOMNERQ-UHFFFAOYSA-M
XLogP-2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.97
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bromomethyl-(3-hydroxypropyl)-dimethylazanium
CID 71651432
12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 118340389
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
2-hydroxyethyl(trimethyl)azanium;bromide;dihydrobromide
CID 173388257
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358
tris(2-hydroxyethyl)-methylazanium tetrafluoroborate
CID 18442246
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
copper 2-hydroxyethyl(trimethyl)azanium
CID 89239745
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455

Frequently Asked Questions

What is the IUPAC name of bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide?
The IUPAC name of bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide (CID 14859571) is bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide.
What is the SMILES notation for bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide?
The canonical SMILES for bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide is C[N+](C)(CBr)CCO.[Br-].
What is the InChIKey of bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide?
The InChIKey is KSPJYQWZOMNERQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13BrNO.BrH/c1-7(2,5-6)3-4-8;/h8H,3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide?
bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide has a molecular weight of 262.97 g/mol, XLogP of -2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide is sourced from PubChem (CID 14859571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).