ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium

C14H29NO6S — CID 140549168

IUPACethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](CC)(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H24NO2.C2H6O4S/c1-7-13(8-2,9-3)11(6)15-12(14)10(4)5;1-2-6-7(3,4)5/h11H,4,7-9H2,1-3,5-6H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyPQIUDNIKTVVQIQ-UHFFFAOYSA-M
MW339.45 g/mol
LogP1.81
Rot. Bonds8

About ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium

ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 140549168) has the molecular formula C14H29NO6S and a molecular weight of 339.45 g/mol. Its IUPAC name is ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Nameethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID140549168
Molecular FormulaC14H29NO6S
Molecular Weight339.45 g/mol
Exact Mass339.17
IUPAC Nameethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](CC)(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H24NO2.C2H6O4S/c1-7-13(8-2,9-3)11(6)15-12(14)10(4)5;1-2-6-7(3,4)5/h11H,4,7-9H2,1-3,5-6H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyPQIUDNIKTVVQIQ-UHFFFAOYSA-M
XLogP1.81
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
CID 87985729
ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
CID 139795238
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
CID 174448437
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
CID 174689164
ethyl sulfate;yttrium(3+)
CID 57361497
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
trimethoxy-[1-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 175093627

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 140549168) is ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OC(C)[N+](CC)(CC)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is PQIUDNIKTVVQIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.C2H6O4S/c1-7-13(8-2,9-3)11(6)15-12(14)10(4)5;1-2-6-7(3,4)5/h11H,4,7-9H2,1-3,5-6H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 339.45 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 140549168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).