ethyl(methyl)azanium;sulfate

C6H20N2O4S — CID 87164883

IUPACethyl(methyl)azanium;sulfate
SMILESCC[NH2+]C.CC[NH2+]C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H9N.H2O4S/c2*1-3-4-2;1-5(2,3)4/h2*4H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyALXUNHSWRWIJKZ-UHFFFAOYSA-N
MW216.30 g/mol
LogP-2.94
Rot. Bonds2

About ethyl(methyl)azanium;sulfate

ethyl(methyl)azanium;sulfate (PubChem CID 87164883) has the molecular formula C6H20N2O4S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl(methyl)azanium;sulfate.

Molecular Properties

Compound Nameethyl(methyl)azanium;sulfate
PubChem CID87164883
Molecular FormulaC6H20N2O4S
Molecular Weight216.30 g/mol
Exact Mass216.11
IUPAC Nameethyl(methyl)azanium;sulfate
SMILESCC[NH2+]C.CC[NH2+]C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H9N.H2O4S/c2*1-3-4-2;1-5(2,3)4/h2*4H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyALXUNHSWRWIJKZ-UHFFFAOYSA-N
XLogP-2.94
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl(methyl)azanium;sulfate?
The IUPAC name of ethyl(methyl)azanium;sulfate (CID 87164883) is ethyl(methyl)azanium;sulfate.
What is the SMILES notation for ethyl(methyl)azanium;sulfate?
The canonical SMILES for ethyl(methyl)azanium;sulfate is CC[NH2+]C.CC[NH2+]C.O=S(=O)([O-])[O-].
What is the InChIKey of ethyl(methyl)azanium;sulfate?
The InChIKey is ALXUNHSWRWIJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9N.H2O4S/c2*1-3-4-2;1-5(2,3)4/h2*4H,3H2,1-2H3;(H2,1,2,3,4).
What are the key properties of ethyl(methyl)azanium;sulfate?
ethyl(methyl)azanium;sulfate has a molecular weight of 216.30 g/mol, XLogP of -2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(methyl)azanium;sulfate is sourced from PubChem (CID 87164883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).