N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate

C9H14F3N3O4S — CID 10018707

IUPACN,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate
SMILESCN(C)C(=O)c1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N3O.CHF3O3S/c1-9(2)8(12)7-10(3)5-6-11(7)4;2-1(3,4)8(5,6)7/h5-6H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJSZACWDYSBOFKZ-UHFFFAOYSA-M
MW317.29 g/mol
LogP-0.40
Rot. Bonds1

About N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate

N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate (PubChem CID 10018707) has the molecular formula C9H14F3N3O4S and a molecular weight of 317.29 g/mol. Its IUPAC name is N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate
PubChem CID10018707
Molecular FormulaC9H14F3N3O4S
Molecular Weight317.29 g/mol
Exact Mass317.07
IUPAC NameN,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate
SMILESCN(C)C(=O)c1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N3O.CHF3O3S/c1-9(2)8(12)7-10(3)5-6-11(7)4;2-1(3,4)8(5,6)7/h5-6H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJSZACWDYSBOFKZ-UHFFFAOYSA-M
XLogP-0.40
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate?
The IUPAC name of N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate (CID 10018707) is N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate.
What is the SMILES notation for N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate?
The canonical SMILES for N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate is CN(C)C(=O)c1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate?
The InChIKey is JSZACWDYSBOFKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N3O.CHF3O3S/c1-9(2)8(12)7-10(3)5-6-11(7)4;2-1(3,4)8(5,6)7/h5-6H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate?
N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate has a molecular weight of 317.29 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,3-tetramethylimidazol-1-ium-2-carboxamide;trifluoromethanesulfonate is sourced from PubChem (CID 10018707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).