dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate

C14H25NO7S — CID 22403537

IUPACdimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[NH+](C)C
InChIInChI=1S/C8H15NO2.C6H10O5S/c1-7(2)8(10)11-6-5-9(3)4;1-5(2)6(7)11-3-4-12(8,9)10/h1,5-6H2,2-4H3;1,3-4H2,2H3,(H,8,9,10)
InChIKeyOSGICGWJSWODPY-UHFFFAOYSA-N
MW351.42 g/mol
LogP-1.10
Rot. Bonds8

About dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate (PubChem CID 22403537) has the molecular formula C14H25NO7S and a molecular weight of 351.42 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate
PubChem CID22403537
Molecular FormulaC14H25NO7S
Molecular Weight351.42 g/mol
Exact Mass351.14
IUPAC Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[NH+](C)C
InChIInChI=1S/C8H15NO2.C6H10O5S/c1-7(2)8(10)11-6-5-9(3)4;1-5(2)6(7)11-3-4-12(8,9)10/h1,5-6H2,2-4H3;1,3-4H2,2H3,(H,8,9,10)
InChIKeyOSGICGWJSWODPY-UHFFFAOYSA-N
XLogP-1.10
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate (CID 22403537) is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate is C=C(C)C(=O)OCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[NH+](C)C.
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The InChIKey is OSGICGWJSWODPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C6H10O5S/c1-7(2)8(10)11-6-5-9(3)4;1-5(2)6(7)11-3-4-12(8,9)10/h1,5-6H2,2-4H3;1,3-4H2,2H3,(H,8,9,10).
What are the key properties of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate has a molecular weight of 351.42 g/mol, XLogP of -1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate is sourced from PubChem (CID 22403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).