bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate

C18H26F6N2O8S2 — CID 162768222

IUPACbis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[N+]1(CCOC(=O)C(=C)C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26NO4.C2F6NO4S2/c1-13(2)15(18)20-11-9-17(7-5-6-8-17)10-12-21-16(19)14(3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1,3,5-12H2,2,4H3;/q+1;-1
InChIKeyJQZIYTDRVFKCFW-UHFFFAOYSA-N
MW576.53 g/mol
LogP2.89
Rot. Bonds10

About bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate

bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 162768222) has the molecular formula C18H26F6N2O8S2 and a molecular weight of 576.53 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
PubChem CID162768222
Molecular FormulaC18H26F6N2O8S2
Molecular Weight576.53 g/mol
Exact Mass576.10
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[N+]1(CCOC(=O)C(=C)C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26NO4.C2F6NO4S2/c1-13(2)15(18)20-11-9-17(7-5-6-8-17)10-12-21-16(19)14(3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1,3,5-12H2,2,4H3;/q+1;-1
InChIKeyJQZIYTDRVFKCFW-UHFFFAOYSA-N
XLogP2.89
TPSA134.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 162420868
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
tetramagnesium;tetrakis(bis(trifluoromethylsulfonyl)azanide);octakis(1,2-dimethoxyethane);tetrachloride
CID 139051336
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium
CID 54613092
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide
CID 163681992
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate (CID 162768222) is bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC[N+]1(CCOC(=O)C(=C)C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is JQZIYTDRVFKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO4.C2F6NO4S2/c1-13(2)15(18)20-11-9-17(7-5-6-8-17)10-12-21-16(19)14(3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1,3,5-12H2,2,4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 576.53 g/mol, XLogP of 2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 162768222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).