1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate

C21H14F24N2O6S — CID 87830182

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate
SMILESO=C(c1cc[n+](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)N(CCO)CCO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H14F21N2O3.CHF3O3S/c21-11(22,13(25,26)15(29,30)17(33,34)19(37,38)39)12(23,24)14(27,28)16(31,32)18(35,36)20(40,41)43-3-1-9(2-4-43)10(46)42(5-7-44)6-8-45;2-1(3,4)8(5,6)7/h1-4,44-45H,5-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyJFOLCNLGPQBVGB-UHFFFAOYSA-M
MW878.37 g/mol
LogP5.65
Rot. Bonds14

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate (PubChem CID 87830182) has the molecular formula C21H14F24N2O6S and a molecular weight of 878.37 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate
PubChem CID87830182
Molecular FormulaC21H14F24N2O6S
Molecular Weight878.37 g/mol
Exact Mass878.02
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate
SMILESO=C(c1cc[n+](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)N(CCO)CCO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H14F21N2O3.CHF3O3S/c21-11(22,13(25,26)15(29,30)17(33,34)19(37,38)39)12(23,24)14(27,28)16(31,32)18(35,36)20(40,41)43-3-1-9(2-4-43)10(46)42(5-7-44)6-8-45;2-1(3,4)8(5,6)7/h1-4,44-45H,5-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyJFOLCNLGPQBVGB-UHFFFAOYSA-M
XLogP5.65
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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'}

Analyze 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate with MolForge

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Related Compounds

3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol
CID 87827286
4-(dimethylsulfamoyl)-N,N-bis(2-hydroxyethyl)benzamide
CID 60655214
N,N-bis(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 61236211
4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
N,N-bis(2-hydroxyethyl)-4-(sulfanylmethyl)benzamide
CID 143150014
4-amino-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzamide
CID 62160495
4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
4-(difluoromethoxy)-N,N-bis(2-hydroxyethyl)benzamide
CID 60653738
4-acetamido-N,N-bis(2-hydroxyethyl)benzamide
CID 60653074
N-butyl-N-(2-hydroxyethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 78855791
3,4-diamino-N,N-bis(2-hydroxyethyl)benzamide
CID 94810814
ethane;N-(2-hydroxyethyl)-4-methyl-N-propylbenzamide
CID 176553147

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate (CID 87830182) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate is O=C(c1cc[n+](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)N(CCO)CCO.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate?
The InChIKey is JFOLCNLGPQBVGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F21N2O3.CHF3O3S/c21-11(22,13(25,26)15(29,30)17(33,34)19(37,38)39)12(23,24)14(27,28)16(31,32)18(35,36)20(40,41)43-3-1-9(2-4-43)10(46)42(5-7-44)6-8-45;2-1(3,4)8(5,6)7/h1-4,44-45H,5-8H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate has a molecular weight of 878.37 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate is sourced from PubChem (CID 87830182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).