barium(2+);bis(N-ethyl-N-oxidoethanamine)

C8H20BaN2O2 — CID 177496952

IUPACbarium(2+);bis(N-ethyl-N-oxidoethanamine)
SMILESCCN([O-])CC.CCN([O-])CC.[Ba+2]
InChIInChI=1S/2C4H10NO.Ba/c2*1-3-5(6)4-2;/h2*3-4H2,1-2H3;/q2*-1;+2
InChIKeyINRJNHYFXPNMKR-UHFFFAOYSA-N
MW313.59 g/mol
LogP1.27
Rot. Bonds4

About barium(2+);bis(N-ethyl-N-oxidoethanamine)

barium(2+);bis(N-ethyl-N-oxidoethanamine) (PubChem CID 177496952) has the molecular formula C8H20BaN2O2 and a molecular weight of 313.59 g/mol. Its IUPAC name is barium(2+);bis(N-ethyl-N-oxidoethanamine).

Molecular Properties

Compound Namebarium(2+);bis(N-ethyl-N-oxidoethanamine)
PubChem CID177496952
Molecular FormulaC8H20BaN2O2
Molecular Weight313.59 g/mol
Exact Mass314.06
IUPAC Namebarium(2+);bis(N-ethyl-N-oxidoethanamine)
SMILESCCN([O-])CC.CCN([O-])CC.[Ba+2]
InChIInChI=1S/2C4H10NO.Ba/c2*1-3-5(6)4-2;/h2*3-4H2,1-2H3;/q2*-1;+2
InChIKeyINRJNHYFXPNMKR-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.59
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N-methyl-N,N'-dioxidomethanediamine
CID 163436246
N,N,N'-triethyl-N'-oxidoethane-1,2-diamine
CID 172556046
2-chloro-N-ethyl-N-oxidopropan-1-amine
CID 175444900
N,N-diethylethanamine;ethane
CID 22114990
N-oxido-N-propylbutan-1-amine
CID 141004980
carbon dioxide;N,N-dimethylethanamine
CID 158904946
N,N-diethylethanamine;bis(trifluoroborane)
CID 161426908
N-ethyl-N-methylgallanylethanamine
CID 173471238
bis(N,N-dimethylethanamine);methane
CID 160872665
azane;N,N-dimethylethanamine
CID 91593223
N,N-diethylethanamine chloride
CID 22292735
N,N-diethylethanamine;palladium(2+)
CID 22219787

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(N-ethyl-N-oxidoethanamine)?
The IUPAC name of barium(2+);bis(N-ethyl-N-oxidoethanamine) (CID 177496952) is barium(2+);bis(N-ethyl-N-oxidoethanamine).
What is the SMILES notation for barium(2+);bis(N-ethyl-N-oxidoethanamine)?
The canonical SMILES for barium(2+);bis(N-ethyl-N-oxidoethanamine) is CCN([O-])CC.CCN([O-])CC.[Ba+2].
What is the InChIKey of barium(2+);bis(N-ethyl-N-oxidoethanamine)?
The InChIKey is INRJNHYFXPNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10NO.Ba/c2*1-3-5(6)4-2;/h2*3-4H2,1-2H3;/q2*-1;+2.
What are the key properties of barium(2+);bis(N-ethyl-N-oxidoethanamine)?
barium(2+);bis(N-ethyl-N-oxidoethanamine) has a molecular weight of 313.59 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(N-ethyl-N-oxidoethanamine) is sourced from PubChem (CID 177496952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).