3,3-dihydroxypropyl(trimethyl)azanium bromide

C6H16BrNO2 — CID 174814493

IUPAC3,3-dihydroxypropyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCC(O)O.[Br-]
InChIInChI=1S/C6H16NO2.BrH/c1-7(2,3)5-4-6(8)9;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyWKTQOHYVESHQCN-UHFFFAOYSA-M
MW214.10 g/mol
LogP-3.60
Rot. Bonds3

About 3,3-dihydroxypropyl(trimethyl)azanium bromide

3,3-dihydroxypropyl(trimethyl)azanium bromide (PubChem CID 174814493) has the molecular formula C6H16BrNO2 and a molecular weight of 214.10 g/mol. Its IUPAC name is 3,3-dihydroxypropyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name3,3-dihydroxypropyl(trimethyl)azanium bromide
PubChem CID174814493
Molecular FormulaC6H16BrNO2
Molecular Weight214.10 g/mol
Exact Mass213.04
IUPAC Name3,3-dihydroxypropyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCC(O)O.[Br-]
InChIInChI=1S/C6H16NO2.BrH/c1-7(2,3)5-4-6(8)9;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyWKTQOHYVESHQCN-UHFFFAOYSA-M
XLogP-3.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-dihydroxypropyl(trimethyl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxybutyl(trimethyl)azanium hydroxide
CID 22731873
[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium
CID 88657543
bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride
CID 159936149
trimethyl-[2-(trimethylazaniumyl)ethyl]azanium dibromide
CID 71381310
3-bromopentyl(trimethyl)azanium bromide
CID 22252045
3,4-dimethylpentyl(trimethyl)azanium
CID 175623518
(3-hydroxy-3-phenylpropyl)-trimethylazanium
CID 3026695
2-hydroxyethyl(trimethyl)azanium;bromide;dihydrobromide
CID 173388257
[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide
CID 11055790
[(3R)-3-carboxy-3-hydroxypropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium
CID 173359091
2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl(trimethyl)azanium bromide?
The IUPAC name of 3,3-dihydroxypropyl(trimethyl)azanium bromide (CID 174814493) is 3,3-dihydroxypropyl(trimethyl)azanium bromide.
What is the SMILES notation for 3,3-dihydroxypropyl(trimethyl)azanium bromide?
The canonical SMILES for 3,3-dihydroxypropyl(trimethyl)azanium bromide is C[N+](C)(C)CCC(O)O.[Br-].
What is the InChIKey of 3,3-dihydroxypropyl(trimethyl)azanium bromide?
The InChIKey is WKTQOHYVESHQCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.BrH/c1-7(2,3)5-4-6(8)9;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3-dihydroxypropyl(trimethyl)azanium bromide?
3,3-dihydroxypropyl(trimethyl)azanium bromide has a molecular weight of 214.10 g/mol, XLogP of -3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl(trimethyl)azanium bromide is sourced from PubChem (CID 174814493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).