(2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate

C22H26F3NO4S — CID 10671536

IUPAC(2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)[N+](C)(C)[C@H]1c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H26NO.CHF3O3S/c1-15-19(17-11-7-5-8-12-17)22(3,4)20(16(2)21(15)23)18-13-9-6-10-14-18;2-1(3,4)8(5,6)7/h5-16,19-20H,1-4H3;(H,5,6,7)/q+1;/p-1/t15-,16+,19+,20-;
InChIKeyNLUDQOKXOWUOHV-CWLVLDDESA-M
MW457.51 g/mol
LogP4.45
Rot. Bonds2

About (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate

(2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate (PubChem CID 10671536) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
PubChem CID10671536
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name(2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)[N+](C)(C)[C@H]1c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H26NO.CHF3O3S/c1-15-19(17-11-7-5-8-12-17)22(3,4)20(16(2)21(15)23)18-13-9-6-10-14-18;2-1(3,4)8(5,6)7/h5-16,19-20H,1-4H3;(H,5,6,7)/q+1;/p-1/t15-,16+,19+,20-;
InChIKeyNLUDQOKXOWUOHV-CWLVLDDESA-M
XLogP4.45
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The IUPAC name of (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate (CID 10671536) is (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate.
What is the SMILES notation for (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The canonical SMILES for (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate is C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)[N+](C)(C)[C@H]1c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The InChIKey is NLUDQOKXOWUOHV-CWLVLDDESA-M. The full InChI is InChI=1S/C21H26NO.CHF3O3S/c1-15-19(17-11-7-5-8-12-17)22(3,4)20(16(2)21(15)23)18-13-9-6-10-14-18;2-1(3,4)8(5,6)7/h5-16,19-20H,1-4H3;(H,5,6,7)/q+1;/p-1/t15-,16+,19+,20-;.
What are the key properties of (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
(2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate has a molecular weight of 457.51 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-1,1,3,5-tetramethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate is sourced from PubChem (CID 10671536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).