trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

C22H27F3N3O5PS+2 — CID 68868887

IUPACtrifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](C(C)P(=O)(O)O)cc3)cc2)c(C)c1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23N2O3P.CH2F3NO2S/c1-15-13-16(2)21(17(3)14-15)23-11-7-20(8-12-23)19-5-9-22(10-6-19)18(4)27(24,25)26;2-1(3,4)8(5,6)7/h5-14,18H,1-4H3;(H2,5,6,7)/p+2
InChIKeyVZZHBJVBIDKDQA-UHFFFAOYSA-P
MW533.51 g/mol
LogP3.33
Rot. Bonds4

About trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 68868887) has the molecular formula C22H27F3N3O5PS+2 and a molecular weight of 533.51 g/mol. Its IUPAC name is trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Nametrifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID68868887
Molecular FormulaC22H27F3N3O5PS+2
Molecular Weight533.51 g/mol
Exact Mass533.14
IUPAC Nametrifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](C(C)P(=O)(O)O)cc3)cc2)c(C)c1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23N2O3P.CH2F3NO2S/c1-15-13-16(2)21(17(3)14-15)23-11-7-20(8-12-23)19-5-9-22(10-6-19)18(4)27(24,25)26;2-1(3,4)8(5,6)7/h5-14,18H,1-4H3;(H2,5,6,7)/p+2
InChIKeyVZZHBJVBIDKDQA-UHFFFAOYSA-P
XLogP3.33
TPSA125.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 68868887) is trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is Cc1cc(C)c(-[n+]2ccc(-c3cc[n+](C(C)P(=O)(O)O)cc3)cc2)c(C)c1.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is VZZHBJVBIDKDQA-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N2O3P.CH2F3NO2S/c1-15-13-16(2)21(17(3)14-15)23-11-7-20(8-12-23)19-5-9-22(10-6-19)18(4)27(24,25)26;2-1(3,4)8(5,6)7/h5-14,18H,1-4H3;(H2,5,6,7)/p+2.
What are the key properties of trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 533.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 68868887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).