barium(2+);2-hydroxyethyl(trimethyl)azanium

C5H14BaNO+3 — CID 88662937

IUPACbarium(2+);2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.[Ba+2]
InChIInChI=1S/C5H14NO.Ba/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;/q+1;+2
InChIKeyJJXGFZZXIPBLEZ-UHFFFAOYSA-N
MW241.50 g/mol
LogP-0.70
Rot. Bonds2

About barium(2+);2-hydroxyethyl(trimethyl)azanium

barium(2+);2-hydroxyethyl(trimethyl)azanium (PubChem CID 88662937) has the molecular formula C5H14BaNO+3 and a molecular weight of 241.50 g/mol. Its IUPAC name is barium(2+);2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebarium(2+);2-hydroxyethyl(trimethyl)azanium
PubChem CID88662937
Molecular FormulaC5H14BaNO+3
Molecular Weight241.50 g/mol
Exact Mass242.01
IUPAC Namebarium(2+);2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.[Ba+2]
InChIInChI=1S/C5H14NO.Ba/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;/q+1;+2
InChIKeyJJXGFZZXIPBLEZ-UHFFFAOYSA-N
XLogP-0.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.50
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
copper 2-hydroxyethyl(trimethyl)azanium
CID 89239745
2-hydroxyethyl(trimethyl)azanium;bromide;dihydrobromide
CID 173388257
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
2-hydroxyethyl(trimethyl)azanium;hydrochloride;dihydroiodide
CID 175143989
2-hydroxyethyl(trimethyl)azanium;λ2-plumbane;chloride
CID 174998407
2-hydroxyethyl(trimethyl)azanium;trimethylazanium;dichloride
CID 177256523
hexafluorotitanium(2-);bis(2-hydroxyethyl(trimethyl)azanium)
CID 87573240
2-hydroxyethyl(trimethyl)azanium triiodide
CID 18406425
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of barium(2+);2-hydroxyethyl(trimethyl)azanium (CID 88662937) is barium(2+);2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for barium(2+);2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for barium(2+);2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.[Ba+2].
What is the InChIKey of barium(2+);2-hydroxyethyl(trimethyl)azanium?
The InChIKey is JJXGFZZXIPBLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.Ba/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;/q+1;+2.
What are the key properties of barium(2+);2-hydroxyethyl(trimethyl)azanium?
barium(2+);2-hydroxyethyl(trimethyl)azanium has a molecular weight of 241.50 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 88662937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).