barium(2+);ethanol;propane-1,2,3-triol;dichloride

C5H14BaCl2O4 — CID 174856715

IUPACbarium(2+);ethanol;propane-1,2,3-triol;dichloride
SMILESCCO.OCC(O)CO.[Ba+2].[Cl-].[Cl-]
InChIInChI=1S/C3H8O3.C2H6O.Ba.2ClH/c4-1-3(6)2-5;1-2-3;;;/h3-6H,1-2H2;3H,2H2,1H3;;2*1H/q;;+2;;/p-2
InChIKeyKPSKKKAANUQOEQ-UHFFFAOYSA-L
MW346.40 g/mol
LogP-8.04
Rot. Bonds2

About barium(2+);ethanol;propane-1,2,3-triol;dichloride

barium(2+);ethanol;propane-1,2,3-triol;dichloride (PubChem CID 174856715) has the molecular formula C5H14BaCl2O4 and a molecular weight of 346.40 g/mol. Its IUPAC name is barium(2+);ethanol;propane-1,2,3-triol;dichloride.

Molecular Properties

Compound Namebarium(2+);ethanol;propane-1,2,3-triol;dichloride
PubChem CID174856715
Molecular FormulaC5H14BaCl2O4
Molecular Weight346.40 g/mol
Exact Mass345.93
IUPAC Namebarium(2+);ethanol;propane-1,2,3-triol;dichloride
SMILESCCO.OCC(O)CO.[Ba+2].[Cl-].[Cl-]
InChIInChI=1S/C3H8O3.C2H6O.Ba.2ClH/c4-1-3(6)2-5;1-2-3;;;/h3-6H,1-2H2;3H,2H2,1H3;;2*1H/q;;+2;;/p-2
InChIKeyKPSKKKAANUQOEQ-UHFFFAOYSA-L
XLogP-8.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 5-8.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158991110
propane-1,2,3-triol;propan-2-ol;hydrochloride
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tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
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Frequently Asked Questions

What is the IUPAC name of barium(2+);ethanol;propane-1,2,3-triol;dichloride?
The IUPAC name of barium(2+);ethanol;propane-1,2,3-triol;dichloride (CID 174856715) is barium(2+);ethanol;propane-1,2,3-triol;dichloride.
What is the SMILES notation for barium(2+);ethanol;propane-1,2,3-triol;dichloride?
The canonical SMILES for barium(2+);ethanol;propane-1,2,3-triol;dichloride is CCO.OCC(O)CO.[Ba+2].[Cl-].[Cl-].
What is the InChIKey of barium(2+);ethanol;propane-1,2,3-triol;dichloride?
The InChIKey is KPSKKKAANUQOEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8O3.C2H6O.Ba.2ClH/c4-1-3(6)2-5;1-2-3;;;/h3-6H,1-2H2;3H,2H2,1H3;;2*1H/q;;+2;;/p-2.
What are the key properties of barium(2+);ethanol;propane-1,2,3-triol;dichloride?
barium(2+);ethanol;propane-1,2,3-triol;dichloride has a molecular weight of 346.40 g/mol, XLogP of -8.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);ethanol;propane-1,2,3-triol;dichloride is sourced from PubChem (CID 174856715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).