(3-bromo-2-hydroxypropyl)-trimethylazanium bromide

C6H15Br2NO — CID 15617985

IUPAC(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
SMILESC[N+](C)(C)CC(O)CBr.[Br-]
InChIInChI=1S/C6H15BrNO.BrH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyOLVYOPBFTQXYON-UHFFFAOYSA-M
MW277.00 g/mol
LogP-2.55
Rot. Bonds3

About (3-bromo-2-hydroxypropyl)-trimethylazanium bromide

(3-bromo-2-hydroxypropyl)-trimethylazanium bromide (PubChem CID 15617985) has the molecular formula C6H15Br2NO and a molecular weight of 277.00 g/mol. Its IUPAC name is (3-bromo-2-hydroxypropyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
PubChem CID15617985
Molecular FormulaC6H15Br2NO
Molecular Weight277.00 g/mol
Exact Mass274.95
IUPAC Name(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
SMILESC[N+](C)(C)CC(O)CBr.[Br-]
InChIInChI=1S/C6H15BrNO.BrH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyOLVYOPBFTQXYON-UHFFFAOYSA-M
XLogP-2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.00
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
(2-hydroxy-2-sulfanylethyl)-trimethylazanium
CID 87329040
2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
1-hydroxy-2-(trimethylazaniumyl)ethanolate
CID 57464204
5-bromo-2-methylpentane-1,4-diol
CID 57216025
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
CID 173377336
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride
CID 3026354
[(2R)-4-amino-2-hydroxybutyl]-trimethylazanium;chloride;hydrochloride
CID 155821322

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxypropyl)-trimethylazanium bromide?
The IUPAC name of (3-bromo-2-hydroxypropyl)-trimethylazanium bromide (CID 15617985) is (3-bromo-2-hydroxypropyl)-trimethylazanium bromide.
What is the SMILES notation for (3-bromo-2-hydroxypropyl)-trimethylazanium bromide?
The canonical SMILES for (3-bromo-2-hydroxypropyl)-trimethylazanium bromide is C[N+](C)(C)CC(O)CBr.[Br-].
What is the InChIKey of (3-bromo-2-hydroxypropyl)-trimethylazanium bromide?
The InChIKey is OLVYOPBFTQXYON-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15BrNO.BrH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-bromo-2-hydroxypropyl)-trimethylazanium bromide?
(3-bromo-2-hydroxypropyl)-trimethylazanium bromide has a molecular weight of 277.00 g/mol, XLogP of -2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxypropyl)-trimethylazanium bromide is sourced from PubChem (CID 15617985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).