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

C6H15BaN2O2+3 — CID 88516621

IUPACbarium(2+);2-carbamoyloxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCOC(N)=O.[Ba+2]
InChIInChI=1S/C6H14N2O2.Ba/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);/q;+2/p+1
InChIKeyIJDJDJJLFATQPC-UHFFFAOYSA-O
MW284.53 g/mol
LogP-0.59
Rot. Bonds3

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

barium(2+);2-carbamoyloxyethyl(trimethyl)azanium (PubChem CID 88516621) has the molecular formula C6H15BaN2O2+3 and a molecular weight of 284.53 g/mol. Its IUPAC name is barium(2+);2-carbamoyloxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebarium(2+);2-carbamoyloxyethyl(trimethyl)azanium
PubChem CID88516621
Molecular FormulaC6H15BaN2O2+3
Molecular Weight284.53 g/mol
Exact Mass285.02
IUPAC Namebarium(2+);2-carbamoyloxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCOC(N)=O.[Ba+2]
InChIInChI=1S/C6H14N2O2.Ba/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);/q;+2/p+1
InChIKeyIJDJDJJLFATQPC-UHFFFAOYSA-O
XLogP-0.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.53
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);2-carbamoyloxyethyl(trimethyl)azanium?
The IUPAC name of barium(2+);2-carbamoyloxyethyl(trimethyl)azanium (CID 88516621) is barium(2+);2-carbamoyloxyethyl(trimethyl)azanium.
What is the SMILES notation for barium(2+);2-carbamoyloxyethyl(trimethyl)azanium?
The canonical SMILES for barium(2+);2-carbamoyloxyethyl(trimethyl)azanium is C[N+](C)(C)CCOC(N)=O.[Ba+2].
What is the InChIKey of barium(2+);2-carbamoyloxyethyl(trimethyl)azanium?
The InChIKey is IJDJDJJLFATQPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14N2O2.Ba/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);/q;+2/p+1.
What are the key properties of barium(2+);2-carbamoyloxyethyl(trimethyl)azanium?
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium has a molecular weight of 284.53 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-carbamoyloxyethyl(trimethyl)azanium is sourced from PubChem (CID 88516621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).