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

C16H29NO7S — CID 19917314

IUPACdiethyl-[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+](CC)CC
InChIInChI=1S/C10H19NO2.C6H10O5S/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-5(2)6(7)11-3-4-12(8,9)10/h3,5-8H2,1-2,4H3;1,3-4H2,2H3,(H,8,9,10)
InChIKeyOBCCAXQGBKLRQF-UHFFFAOYSA-N
MW379.48 g/mol
LogP-0.32
Rot. Bonds10

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

diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate (PubChem CID 19917314) has the molecular formula C16H29NO7S and a molecular weight of 379.48 g/mol. Its IUPAC name is diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate.

Molecular Properties

Compound Namediethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate
PubChem CID19917314
Molecular FormulaC16H29NO7S
Molecular Weight379.48 g/mol
Exact Mass379.17
IUPAC Namediethyl-[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+](CC)CC
InChIInChI=1S/C10H19NO2.C6H10O5S/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-5(2)6(7)11-3-4-12(8,9)10/h3,5-8H2,1-2,4H3;1,3-4H2,2H3,(H,8,9,10)
InChIKeyOBCCAXQGBKLRQF-UHFFFAOYSA-N
XLogP-0.32
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 5-0.32
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 diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The IUPAC name of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate (CID 19917314) is diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate.
What is the SMILES notation for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The canonical SMILES for diethyl-[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+](CC)CC.
What is the InChIKey of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
The InChIKey is OBCCAXQGBKLRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C6H10O5S/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-5(2)6(7)11-3-4-12(8,9)10/h3,5-8H2,1-2,4H3;1,3-4H2,2H3,(H,8,9,10).
What are the key properties of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate?
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate has a molecular weight of 379.48 g/mol, XLogP of -0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(2-methylprop-2-enoyloxy)ethanesulfonate is sourced from PubChem (CID 19917314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).