barium(2+);bis(octadecan-1-olate)

C36H74BaO2 — CID 23324389

IUPACbarium(2+);bis(octadecan-1-olate)
SMILESCCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCC[O-].[Ba+2]
InChIInChI=1S/2C18H37O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*2-18H2,1H3;/q2*-1;+2
InChIKeyAMRBDIGHWNGBIL-UHFFFAOYSA-N
MW676.31 g/mol
LogP10.84
Rot. Bonds32

About barium(2+);bis(octadecan-1-olate)

barium(2+);bis(octadecan-1-olate) (PubChem CID 23324389) has the molecular formula C36H74BaO2 and a molecular weight of 676.31 g/mol. Its IUPAC name is barium(2+);bis(octadecan-1-olate).

Molecular Properties

Compound Namebarium(2+);bis(octadecan-1-olate)
PubChem CID23324389
Molecular FormulaC36H74BaO2
Molecular Weight676.31 g/mol
Exact Mass676.47
IUPAC Namebarium(2+);bis(octadecan-1-olate)
SMILESCCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCC[O-].[Ba+2]
InChIInChI=1S/2C18H37O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*2-18H2,1H3;/q2*-1;+2
InChIKeyAMRBDIGHWNGBIL-UHFFFAOYSA-N
XLogP10.84
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.31
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium decan-1-olate
CID 3015949
sodium octadecan-1-olate
CID 23689332
calcium bis(decan-1-olate)
CID 141290490
calcium bis(octan-1-olate)
CID 87749670
magnesium;butan-1-olate;octan-1-olate
CID 24942472
magnesium;ethane;hexan-1-olate
CID 140967306
decan-1-olate;bis(trimethylazanium);chloride
CID 141321168
aluminum;hexan-1-olate;bis(propan-2-olate)
CID 102269267
barium(2+);hexakis(butan-1-olate);titanium(4+)
CID 159496938
magnesium;butane;pentan-1-olate
CID 141190772
tetrakis((Z)-octadec-9-en-1-olate);bis(titanium(2+))
CID 20838913
sodium;sulfuric acid;tridecan-1-olate
CID 175074836

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(octadecan-1-olate)?
The IUPAC name of barium(2+);bis(octadecan-1-olate) (CID 23324389) is barium(2+);bis(octadecan-1-olate).
What is the SMILES notation for barium(2+);bis(octadecan-1-olate)?
The canonical SMILES for barium(2+);bis(octadecan-1-olate) is CCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCC[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(octadecan-1-olate)?
The InChIKey is AMRBDIGHWNGBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H37O.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*2-18H2,1H3;/q2*-1;+2.
What are the key properties of barium(2+);bis(octadecan-1-olate)?
barium(2+);bis(octadecan-1-olate) has a molecular weight of 676.31 g/mol, XLogP of 10.84, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(octadecan-1-olate) is sourced from PubChem (CID 23324389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).