2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C20H36F6N2O10S2 — CID 159574524

IUPAC2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCCN(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.COS(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H18NO2.C8H15NO2.C2H3F3O3S.CHF3O3S/c1-8(2)9(11)12-7-6-10(3,4)5;1-7(2)8(10)11-6-5-9(3)4;1-8-9(6,7)2(3,4)5;2-1(3,4)8(5,6)7/h1,6-7H2,2-5H3;1,5-6H2,2-4H3;1H3;(H,5,6,7)/q+1;;;/p-1
InChIKeyMIFQUOKEGROWOE-UHFFFAOYSA-M
MW642.63 g/mol
LogP2.01
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 159574524) has the molecular formula C20H36F6N2O10S2 and a molecular weight of 642.63 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID159574524
Molecular FormulaC20H36F6N2O10S2
Molecular Weight642.63 g/mol
Exact Mass642.17
IUPAC Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCCN(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.COS(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H18NO2.C8H15NO2.C2H3F3O3S.CHF3O3S/c1-8(2)9(11)12-7-6-10(3,4)5;1-7(2)8(10)11-6-5-9(3)4;1-8-9(6,7)2(3,4)5;2-1(3,4)8(5,6)7/h1,6-7H2,2-5H3;1,5-6H2,2-4H3;1H3;(H,5,6,7)/q+1;;;/p-1
InChIKeyMIFQUOKEGROWOE-UHFFFAOYSA-M
XLogP2.01
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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_1', '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-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
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;ethane;formaldehyde
CID 142905886
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
methyl sulfite;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 139835753
2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)
CID 173301297
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 159574524) is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCCN(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.COS(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is MIFQUOKEGROWOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C8H15NO2.C2H3F3O3S.CHF3O3S/c1-8(2)9(11)12-7-6-10(3,4)5;1-7(2)8(10)11-6-5-9(3)4;1-8-9(6,7)2(3,4)5;2-1(3,4)8(5,6)7/h1,6-7H2,2-5H3;1,5-6H2,2-4H3;1H3;(H,5,6,7)/q+1;;;/p-1.
What are the key properties of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 642.63 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;methyl trifluoromethanesulfonate;trifluoromethanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 159574524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).