2,2-dihydroxyethyl-ethyl-methylazanium bromide

C5H14BrNO2 — CID 141281383

IUPAC2,2-dihydroxyethyl-ethyl-methylazanium bromide
SMILESCC[NH+](C)CC(O)O.[Br-]
InChIInChI=1S/C5H13NO2.BrH/c1-3-6(2)4-5(7)8;/h5,7-8H,3-4H2,1-2H3;1H
InChIKeyLBCQSUKJNKECOT-UHFFFAOYSA-N
MW200.08 g/mol
LogP-5.16
Rot. Bonds3

About 2,2-dihydroxyethyl-ethyl-methylazanium bromide

2,2-dihydroxyethyl-ethyl-methylazanium bromide (PubChem CID 141281383) has the molecular formula C5H14BrNO2 and a molecular weight of 200.08 g/mol. Its IUPAC name is 2,2-dihydroxyethyl-ethyl-methylazanium bromide.

Molecular Properties

Compound Name2,2-dihydroxyethyl-ethyl-methylazanium bromide
PubChem CID141281383
Molecular FormulaC5H14BrNO2
Molecular Weight200.08 g/mol
Exact Mass199.02
IUPAC Name2,2-dihydroxyethyl-ethyl-methylazanium bromide
SMILESCC[NH+](C)CC(O)O.[Br-]
InChIInChI=1S/C5H13NO2.BrH/c1-3-6(2)4-5(7)8;/h5,7-8H,3-4H2,1-2H3;1H
InChIKeyLBCQSUKJNKECOT-UHFFFAOYSA-N
XLogP-5.16
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 5-5.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypropyl(dimethyl)azanium bromide
CID 90237065
diethyl(2-hydroxypropyl)azanium
CID 23278727
diethyl-[(2R)-2-hydroxypropyl]azanium
CID 6951308
methane;propane-1,1-diol
CID 157390682
molecular iodine;propane-1,1-diol
CID 141479363
N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide
CID 139792359
[(2R)-3-chloro-2-hydroxypropyl]-diethylazanium
CID 7335612
ethanamine;propane-1,1-diol
CID 90422212
2-hydroxy-N-methylpropan-1-amine oxide
CID 163564233
2-hydroxyethyl-methyl-(2-methylbutyl)azanium
CID 21138852
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;hydrate
CID 87459661

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl-ethyl-methylazanium bromide?
The IUPAC name of 2,2-dihydroxyethyl-ethyl-methylazanium bromide (CID 141281383) is 2,2-dihydroxyethyl-ethyl-methylazanium bromide.
What is the SMILES notation for 2,2-dihydroxyethyl-ethyl-methylazanium bromide?
The canonical SMILES for 2,2-dihydroxyethyl-ethyl-methylazanium bromide is CC[NH+](C)CC(O)O.[Br-].
What is the InChIKey of 2,2-dihydroxyethyl-ethyl-methylazanium bromide?
The InChIKey is LBCQSUKJNKECOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2.BrH/c1-3-6(2)4-5(7)8;/h5,7-8H,3-4H2,1-2H3;1H.
What are the key properties of 2,2-dihydroxyethyl-ethyl-methylazanium bromide?
2,2-dihydroxyethyl-ethyl-methylazanium bromide has a molecular weight of 200.08 g/mol, XLogP of -5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl-ethyl-methylazanium bromide is sourced from PubChem (CID 141281383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).