bromomethyl-(3-hydroxypropyl)-dimethylazanium

C6H15BrNO+ — CID 71651432

IUPACbromomethyl-(3-hydroxypropyl)-dimethylazanium
SMILESC[N+](C)(CBr)CCCO
InChIInChI=1S/C6H15BrNO/c1-8(2,6-7)4-3-5-9/h9H,3-6H2,1-2H3/q+1
InChIKeyDFGPLNZEUQJZCB-UHFFFAOYSA-N
MW197.10 g/mol
LogP0.80
Rot. Bonds4

About bromomethyl-(3-hydroxypropyl)-dimethylazanium

bromomethyl-(3-hydroxypropyl)-dimethylazanium (PubChem CID 71651432) has the molecular formula C6H15BrNO+ and a molecular weight of 197.10 g/mol. Its IUPAC name is bromomethyl-(3-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Namebromomethyl-(3-hydroxypropyl)-dimethylazanium
PubChem CID71651432
Molecular FormulaC6H15BrNO+
Molecular Weight197.10 g/mol
Exact Mass196.03
IUPAC Namebromomethyl-(3-hydroxypropyl)-dimethylazanium
SMILESC[N+](C)(CBr)CCCO
InChIInChI=1S/C6H15BrNO/c1-8(2,6-7)4-3-5-9/h9H,3-6H2,1-2H3/q+1
InChIKeyDFGPLNZEUQJZCB-UHFFFAOYSA-N
XLogP0.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 50.80
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-(2-hydroxyethyl)-dimethylazanium bromide
CID 14859571
3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
CID 24833340
6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
CID 100915764
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
3-hydroxypropyl(trimethyl)azanium;hydrochloride
CID 88716804
3-hydroxypropyl-[2-[2-[2-[3-hydroxypropyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
CID 132605784
12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 118340389
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234

Frequently Asked Questions

What is the IUPAC name of bromomethyl-(3-hydroxypropyl)-dimethylazanium?
The IUPAC name of bromomethyl-(3-hydroxypropyl)-dimethylazanium (CID 71651432) is bromomethyl-(3-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for bromomethyl-(3-hydroxypropyl)-dimethylazanium?
The canonical SMILES for bromomethyl-(3-hydroxypropyl)-dimethylazanium is C[N+](C)(CBr)CCCO.
What is the InChIKey of bromomethyl-(3-hydroxypropyl)-dimethylazanium?
The InChIKey is DFGPLNZEUQJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15BrNO/c1-8(2,6-7)4-3-5-9/h9H,3-6H2,1-2H3/q+1.
What are the key properties of bromomethyl-(3-hydroxypropyl)-dimethylazanium?
bromomethyl-(3-hydroxypropyl)-dimethylazanium has a molecular weight of 197.10 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-(3-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 71651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).