ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)

C12H30N2O6S — CID 139795238

IUPACethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
SMILESC=C(C)C(=O)[O-].CCOS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C
InChIInChI=1S/C4H6O2.2C3H9N.C2H6O4S/c1-3(2)4(5)6;2*1-4(2)3;1-2-6-7(3,4)5/h1H2,2H3,(H,5,6);2*1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyKSQYBRBOXNSRPV-UHFFFAOYSA-N
MW330.45 g/mol
LogP-3.68
Rot. Bonds3

About ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)

ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium) (PubChem CID 139795238) has the molecular formula C12H30N2O6S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium).

Molecular Properties

Compound Nameethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
PubChem CID139795238
Molecular FormulaC12H30N2O6S
Molecular Weight330.45 g/mol
Exact Mass330.18
IUPAC Nameethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
SMILESC=C(C)C(=O)[O-].CCOS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C
InChIInChI=1S/C4H6O2.2C3H9N.C2H6O4S/c1-3(2)4(5)6;2*1-4(2)3;1-2-6-7(3,4)5/h1H2,2H3,(H,5,6);2*1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyKSQYBRBOXNSRPV-UHFFFAOYSA-N
XLogP-3.68
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 5-3.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl sulfate;yttrium(3+)
CID 57361497
dysprosium(3+);ethyl sulfate
CID 57346753
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140549168
2-methylprop-2-enoate
CID 19005746
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate
CID 87507066
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
CID 174689164
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)?
The IUPAC name of ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium) (CID 139795238) is ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium).
What is the SMILES notation for ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)?
The canonical SMILES for ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium) is C=C(C)C(=O)[O-].CCOS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.
What is the InChIKey of ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)?
The InChIKey is KSQYBRBOXNSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.2C3H9N.C2H6O4S/c1-3(2)4(5)6;2*1-4(2)3;1-2-6-7(3,4)5/h1H2,2H3,(H,5,6);2*1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)?
ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium) has a molecular weight of 330.45 g/mol, XLogP of -3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium) is sourced from PubChem (CID 139795238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).