dimethyl-bis(2-oxoethyl)azanium;methyl sulfate

C7H15NO6S — CID 18999244

IUPACdimethyl-bis(2-oxoethyl)azanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(CC=O)CC=O
InChIInChI=1S/C6H12NO2.CH4O4S/c1-7(2,3-5-8)4-6-9;1-5-6(2,3)4/h5-6H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLYJVMRGSGYPNRP-UHFFFAOYSA-M
MW241.26 g/mol
LogP-1.45
Rot. Bonds5

About dimethyl-bis(2-oxoethyl)azanium;methyl sulfate

dimethyl-bis(2-oxoethyl)azanium;methyl sulfate (PubChem CID 18999244) has the molecular formula C7H15NO6S and a molecular weight of 241.26 g/mol. Its IUPAC name is dimethyl-bis(2-oxoethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-bis(2-oxoethyl)azanium;methyl sulfate
PubChem CID18999244
Molecular FormulaC7H15NO6S
Molecular Weight241.26 g/mol
Exact Mass241.06
IUPAC Namedimethyl-bis(2-oxoethyl)azanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(CC=O)CC=O
InChIInChI=1S/C6H12NO2.CH4O4S/c1-7(2,3-5-8)4-6-9;1-5-6(2,3)4/h5-6H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLYJVMRGSGYPNRP-UHFFFAOYSA-M
XLogP-1.45
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(2-oxoethyl)azanium;methyl sulfate?
The IUPAC name of dimethyl-bis(2-oxoethyl)azanium;methyl sulfate (CID 18999244) is dimethyl-bis(2-oxoethyl)azanium;methyl sulfate.
What is the SMILES notation for dimethyl-bis(2-oxoethyl)azanium;methyl sulfate?
The canonical SMILES for dimethyl-bis(2-oxoethyl)azanium;methyl sulfate is COS(=O)(=O)[O-].C[N+](C)(CC=O)CC=O.
What is the InChIKey of dimethyl-bis(2-oxoethyl)azanium;methyl sulfate?
The InChIKey is LYJVMRGSGYPNRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12NO2.CH4O4S/c1-7(2,3-5-8)4-6-9;1-5-6(2,3)4/h5-6H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl-bis(2-oxoethyl)azanium;methyl sulfate?
dimethyl-bis(2-oxoethyl)azanium;methyl sulfate has a molecular weight of 241.26 g/mol, XLogP of -1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(2-oxoethyl)azanium;methyl sulfate is sourced from PubChem (CID 18999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).