4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate

C11H23NO4S — CID 88537130

IUPAC4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].CC[N+]1(C)CCOCC1
InChIInChI=1S/C7H16NO.C4H8O3S/c1-3-8(2)4-6-9-7-5-8;1-4(2)3-8(5,6)7/h3-7H2,1-2H3;1,3H2,2H3,(H,5,6,7)/q+1;/p-1
InChIKeyGGLNHHREXSBTON-UHFFFAOYSA-M
MW265.37 g/mol
LogP0.59
Rot. Bonds3

About 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate

4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate (PubChem CID 88537130) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Name4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate
PubChem CID88537130
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].CC[N+]1(C)CCOCC1
InChIInChI=1S/C7H16NO.C4H8O3S/c1-3-8(2)4-6-9-7-5-8;1-4(2)3-8(5,6)7/h3-7H2,1-2H3;1,3H2,2H3,(H,5,6,7)/q+1;/p-1
InChIKeyGGLNHHREXSBTON-UHFFFAOYSA-M
XLogP0.59
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-methylprop-2-ene-1-sulfonate
CID 23663624
4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate
CID 88537086
hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile
CID 10933546
4,4-dimethylmorpholin-4-ium;methanesulfonate
CID 87311376
sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate
CID 131717193
4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide
CID 45050819
4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate
CID 88537392
2-hydroxy-3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonic acid
CID 59019127
2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
CID 140766318
1-ethyl-1-methylpyrrolidin-1-ium;hydrofluoride
CID 130276515
benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
CID 19803329

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate?
The IUPAC name of 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate (CID 88537130) is 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)[O-].CC[N+]1(C)CCOCC1.
What is the InChIKey of 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate?
The InChIKey is GGLNHHREXSBTON-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO.C4H8O3S/c1-3-8(2)4-6-9-7-5-8;1-4(2)3-8(5,6)7/h3-7H2,1-2H3;1,3H2,2H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate?
4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate has a molecular weight of 265.37 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 88537130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).