diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate

C13H27NO5S — CID 139843145

IUPACdiethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate
SMILESC=C(C)C(=O)OCC[NH+](CC)CC.CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19NO2.C3H8O3S/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-2-3-7(4,5)6/h3,5-8H2,1-2,4H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLMFVNSMYOLSCTM-UHFFFAOYSA-N
MW309.43 g/mol
LogP-0.03
Rot. Bonds8

About diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate

diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate (PubChem CID 139843145) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate.

Molecular Properties

Compound Namediethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate
PubChem CID139843145
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Namediethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate
SMILESC=C(C)C(=O)OCC[NH+](CC)CC.CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19NO2.C3H8O3S/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-2-3-7(4,5)6/h3,5-8H2,1-2,4H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLMFVNSMYOLSCTM-UHFFFAOYSA-N
XLogP-0.03
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;propane-1-sulfonate?
The IUPAC name of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate (CID 139843145) is diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate.
What is the SMILES notation for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate?
The canonical SMILES for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate is C=C(C)C(=O)OCC[NH+](CC)CC.CCCS(=O)(=O)[O-].
What is the InChIKey of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate?
The InChIKey is LMFVNSMYOLSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C3H8O3S/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-2-3-7(4,5)6/h3,5-8H2,1-2,4H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate?
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate has a molecular weight of 309.43 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propane-1-sulfonate is sourced from PubChem (CID 139843145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).