1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate

C12H14BF3N2O4S — CID 139097535

IUPAC1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate
SMILESCCN1C=CC=CB1O[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14BN2O.CHF3O3S/c1-2-13-9-7-4-8-12(13)15-14-10-5-3-6-11-14;2-1(3,4)8(5,6)7/h3-11H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKCEOTCDKDPSCKU-UHFFFAOYSA-M
MW350.13 g/mol
LogP0.89
Rot. Bonds3

About 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate

1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate (PubChem CID 139097535) has the molecular formula C12H14BF3N2O4S and a molecular weight of 350.13 g/mol. Its IUPAC name is 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate
PubChem CID139097535
Molecular FormulaC12H14BF3N2O4S
Molecular Weight350.13 g/mol
Exact Mass350.07
IUPAC Name1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate
SMILESCCN1C=CC=CB1O[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14BN2O.CHF3O3S/c1-2-13-9-7-4-8-12(13)15-14-10-5-3-6-11-14;2-1(3,4)8(5,6)7/h3-11H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKCEOTCDKDPSCKU-UHFFFAOYSA-M
XLogP0.89
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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Related Compounds

Pralidoxime Mesylate
CID 135476791
1-Butylpyridinium triflate
CID 2734248
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate
CID 212833
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1-Butyl-4-methylpyridinium trifluoromethanesulfonate
CID 60196392
2-Hydroxyiminomethyl-N-methylpyridinium methanesulphonate
CID 65349
Pyridinium, 1-fluoro-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 2724576
1-Butylpyridinium perfluoro-1-butanesulfonate
CID 22678964
1-Hexylpyridinium bis(trifluoromethanesulfonyl)imide
CID 11212948
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate?
The IUPAC name of 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate (CID 139097535) is 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate?
The canonical SMILES for 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate is CCN1C=CC=CB1O[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate?
The InChIKey is KCEOTCDKDPSCKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14BN2O.CHF3O3S/c1-2-13-9-7-4-8-12(13)15-14-10-5-3-6-11-14;2-1(3,4)8(5,6)7/h3-11H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate?
1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate has a molecular weight of 350.13 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate is sourced from PubChem (CID 139097535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).