ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate

C10H23NO5S — CID 174712133

IUPACethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C5H14N.C4H6O2.CH4O3S/c1-5-6(2,3)4;1-3-4(5)6-2;1-5(2,3)4/h5H2,1-4H3;3H,1H2,2H3;1H3,(H,2,3,4)/q+1;;/p-1
InChIKeyOQXZBGZIFVIBNF-UHFFFAOYSA-M
MW269.36 g/mol
LogP0.22
Rot. Bonds2

About ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate

ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate (PubChem CID 174712133) has the molecular formula C10H23NO5S and a molecular weight of 269.36 g/mol. Its IUPAC name is ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate.

Molecular Properties

Compound Nameethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate
PubChem CID174712133
Molecular FormulaC10H23NO5S
Molecular Weight269.36 g/mol
Exact Mass269.13
IUPAC Nameethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C5H14N.C4H6O2.CH4O3S/c1-5-6(2,3)4;1-3-4(5)6-2;1-5(2,3)4/h5H2,1-4H3;3H,1H2,2H3;1H3,(H,2,3,4)/q+1;;/p-1
InChIKeyOQXZBGZIFVIBNF-UHFFFAOYSA-M
XLogP0.22
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate?
The IUPAC name of ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate (CID 174712133) is ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate.
What is the SMILES notation for ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate?
The canonical SMILES for ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate is C=CC(=O)OC.CC[N+](C)(C)C.CS(=O)(=O)[O-].
What is the InChIKey of ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate?
The InChIKey is OQXZBGZIFVIBNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14N.C4H6O2.CH4O3S/c1-5-6(2,3)4;1-3-4(5)6-2;1-5(2,3)4/h5H2,1-4H3;3H,1H2,2H3;1H3,(H,2,3,4)/q+1;;/p-1.
What are the key properties of ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate?
ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate has a molecular weight of 269.36 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate is sourced from PubChem (CID 174712133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).