bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide

C13H22BrNO4 — CID 44661681

IUPACbis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide
SMILESOCC[NH+](CCO)CC(O)COc1ccccc1.[Br-]
InChIInChI=1S/C13H21NO4.BrH/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13;/h1-5,12,15-17H,6-11H2;1H
InChIKeyNWQGBYPGAXMQQU-UHFFFAOYSA-N
MW336.23 g/mol
LogP-4.70
Rot. Bonds9

About bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide

bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide (PubChem CID 44661681) has the molecular formula C13H22BrNO4 and a molecular weight of 336.23 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide
PubChem CID44661681
Molecular FormulaC13H22BrNO4
Molecular Weight336.23 g/mol
Exact Mass335.07
IUPAC Namebis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide
SMILESOCC[NH+](CCO)CC(O)COc1ccccc1.[Br-]
InChIInChI=1S/C13H21NO4.BrH/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13;/h1-5,12,15-17H,6-11H2;1H
InChIKeyNWQGBYPGAXMQQU-UHFFFAOYSA-N
XLogP-4.70
TPSA74.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 5-4.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium
CID 2046874
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
actinium;3-phenoxypropane-1,2-diol
CID 22981458
[(2R)-3-(2-acetylphenoxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 2142702
[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 2134530
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
14-phenoxytetradecane-1,13-diol
CID 123918890
dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide?
The IUPAC name of bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide (CID 44661681) is bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide.
What is the SMILES notation for bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide?
The canonical SMILES for bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide is OCC[NH+](CCO)CC(O)COc1ccccc1.[Br-].
What is the InChIKey of bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide?
The InChIKey is NWQGBYPGAXMQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.BrH/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13;/h1-5,12,15-17H,6-11H2;1H.
What are the key properties of bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide?
bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide has a molecular weight of 336.23 g/mol, XLogP of -4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide is sourced from PubChem (CID 44661681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).