(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate

C20H22F3NO4S — CID 10693873

IUPAC(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
SMILESC[N+]1(C)[C@@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22NO.CHF3O3S/c1-20(2)18(15-9-5-3-6-10-15)13-17(21)14-19(20)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-12,18-19H,13-14H2,1-2H3;(H,5,6,7)/q+1;/p-1/t18-,19+;
InChIKeyFMYKNIMRDJLELX-AQDIUKAZSA-M
MW429.46 g/mol
LogP3.96
Rot. Bonds2

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

(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate (PubChem CID 10693873) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
PubChem CID10693873
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate
SMILESC[N+]1(C)[C@@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22NO.CHF3O3S/c1-20(2)18(15-9-5-3-6-10-15)13-17(21)14-19(20)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-12,18-19H,13-14H2,1-2H3;(H,5,6,7)/q+1;/p-1/t18-,19+;
InChIKeyFMYKNIMRDJLELX-AQDIUKAZSA-M
XLogP3.96
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.96
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,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The IUPAC name of (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate (CID 10693873) is (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate.
What is the SMILES notation for (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The canonical SMILES for (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate is C[N+]1(C)[C@@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The InChIKey is FMYKNIMRDJLELX-AQDIUKAZSA-M. The full InChI is InChI=1S/C19H22NO.CHF3O3S/c1-20(2)18(15-9-5-3-6-10-15)13-17(21)14-19(20)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-12,18-19H,13-14H2,1-2H3;(H,5,6,7)/q+1;/p-1/t18-,19+;.
What are the key properties of (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
(2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate has a molecular weight of 429.46 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-1,1-dimethyl-2,6-diphenylpiperidin-1-ium-4-one;trifluoromethanesulfonate is sourced from PubChem (CID 10693873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).