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

C12H22F3NO5S — CID 159178640

IUPACdiethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
SMILESC=C(C)C(=O)OCC[N+](C)(CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H22NO2.CHF3O3S/c1-6-12(5,7-2)8-9-14-11(13)10(3)4;2-1(3,4)8(5,6)7/h3,6-9H2,1-2,4-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyKMPHHKGCPNEBMK-UHFFFAOYSA-M
MW349.37 g/mol
LogP1.64
Rot. Bonds6

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

diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate (PubChem CID 159178640) has the molecular formula C12H22F3NO5S and a molecular weight of 349.37 g/mol. Its IUPAC name is diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
PubChem CID159178640
Molecular FormulaC12H22F3NO5S
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Namediethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
SMILESC=C(C)C(=O)OCC[N+](C)(CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H22NO2.CHF3O3S/c1-6-12(5,7-2)8-9-14-11(13)10(3)4;2-1(3,4)8(5,6)7/h3,6-9H2,1-2,4-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyKMPHHKGCPNEBMK-UHFFFAOYSA-M
XLogP1.64
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 175967695
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium
CID 157276637
2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 159574524
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 87308313
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
CID 175967692
2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate
CID 170638932
(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 170638923
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?
The IUPAC name of diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate (CID 159178640) is diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate is C=C(C)C(=O)OCC[N+](C)(CC)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?
The InChIKey is KMPHHKGCPNEBMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO2.CHF3O3S/c1-6-12(5,7-2)8-9-14-11(13)10(3)4;2-1(3,4)8(5,6)7/h3,6-9H2,1-2,4-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate?
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate has a molecular weight of 349.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 159178640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).