barium(2+);bis(dimethyl phosphate)

C4H12BaO8P2 — CID 3835926

IUPACbarium(2+);bis(dimethyl phosphate)
SMILESCOP(=O)([O-])OC.COP(=O)([O-])OC.[Ba+2]
InChIInChI=1S/2C2H7O4P.Ba/c2*1-5-7(3,4)6-2;/h2*1-2H3,(H,3,4);/q;;+2/p-2
InChIKeyWISHECRGNBABRA-UHFFFAOYSA-L
MW387.41 g/mol
LogP-0.89
Rot. Bonds4

About barium(2+);bis(dimethyl phosphate)

barium(2+);bis(dimethyl phosphate) (PubChem CID 3835926) has the molecular formula C4H12BaO8P2 and a molecular weight of 387.41 g/mol. Its IUPAC name is barium(2+);bis(dimethyl phosphate).

Molecular Properties

Compound Namebarium(2+);bis(dimethyl phosphate)
PubChem CID3835926
Molecular FormulaC4H12BaO8P2
Molecular Weight387.41 g/mol
Exact Mass387.91
IUPAC Namebarium(2+);bis(dimethyl phosphate)
SMILESCOP(=O)([O-])OC.COP(=O)([O-])OC.[Ba+2]
InChIInChI=1S/2C2H7O4P.Ba/c2*1-5-7(3,4)6-2;/h2*1-2H3,(H,3,4);/q;;+2/p-2
InChIKeyWISHECRGNBABRA-UHFFFAOYSA-L
XLogP-0.89
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

phosphanium dimethyl phosphate
CID 118555188
dimethyl phosphate;tetrapropylphosphanium
CID 87475978
aminomethyl methyl phosphate
CID 123377325
sodium ethyl methyl phosphate
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lithium;iron(3+);methyl phosphate
CID 173011115
methylazanium;methyl phosphate
CID 141397686
dimethylphosphinate;methoxy(methyl)phosphinate
CID 161267325
2-bromoethyl methyl phosphate
CID 20702667
2-aminoethyl methyl phosphate
CID 59620632
dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane
CID 157095571
dimethyl phosphate;1H-imidazol-3-ium
CID 118692275
cyclohexyl(trimethyl)phosphanium;dimethyl phosphate
CID 87177109

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(dimethyl phosphate)?
The IUPAC name of barium(2+);bis(dimethyl phosphate) (CID 3835926) is barium(2+);bis(dimethyl phosphate).
What is the SMILES notation for barium(2+);bis(dimethyl phosphate)?
The canonical SMILES for barium(2+);bis(dimethyl phosphate) is COP(=O)([O-])OC.COP(=O)([O-])OC.[Ba+2].
What is the InChIKey of barium(2+);bis(dimethyl phosphate)?
The InChIKey is WISHECRGNBABRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H7O4P.Ba/c2*1-5-7(3,4)6-2;/h2*1-2H3,(H,3,4);/q;;+2/p-2.
What are the key properties of barium(2+);bis(dimethyl phosphate)?
barium(2+);bis(dimethyl phosphate) has a molecular weight of 387.41 g/mol, XLogP of -0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(dimethyl phosphate) is sourced from PubChem (CID 3835926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).