prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium

C10H16F3N3O4S — CID 174740695

IUPACprop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium
SMILESC=CC(N)=O.Cc1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H11N2.C3H5NO.CHF3O3S/c1-6-7(2)4-5-8(6)3;1-2-3(4)5;2-1(3,4)8(5,6)7/h4-5H,1-3H3;2H,1H2,(H2,4,5);(H,5,6,7)/q+1;;/p-1
InChIKeyNECAAFLODPIPPA-UHFFFAOYSA-M
MW331.32 g/mol
LogP-0.13
Rot. Bonds1

About prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium

prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium (PubChem CID 174740695) has the molecular formula C10H16F3N3O4S and a molecular weight of 331.32 g/mol. Its IUPAC name is prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium.

Molecular Properties

Compound Nameprop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium
PubChem CID174740695
Molecular FormulaC10H16F3N3O4S
Molecular Weight331.32 g/mol
Exact Mass331.08
IUPAC Nameprop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium
SMILESC=CC(N)=O.Cc1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H11N2.C3H5NO.CHF3O3S/c1-6-7(2)4-5-8(6)3;1-2-3(4)5;2-1(3,4)8(5,6)7/h4-5H,1-3H3;2H,1H2,(H2,4,5);(H,5,6,7)/q+1;;/p-1
InChIKeyNECAAFLODPIPPA-UHFFFAOYSA-M
XLogP-0.13
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium?
The IUPAC name of prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium (CID 174740695) is prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium.
What is the SMILES notation for prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium?
The canonical SMILES for prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium is C=CC(N)=O.Cc1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium?
The InChIKey is NECAAFLODPIPPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H5NO.CHF3O3S/c1-6-7(2)4-5-8(6)3;1-2-3(4)5;2-1(3,4)8(5,6)7/h4-5H,1-3H3;2H,1H2,(H2,4,5);(H,5,6,7)/q+1;;/p-1.
What are the key properties of prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium?
prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium has a molecular weight of 331.32 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enamide;trifluoromethanesulfonate;1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 174740695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).