(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

C22H27F3N2O3S — CID 90119376

IUPAC(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESC[N+]12CCN(C[C@@H]1Cc1ccccc1)[C@@H](Cc1ccccc1)C2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H27N2.CHF3O3S/c1-23-13-12-22(16-21(23)15-19-10-6-3-7-11-19)20(17-23)14-18-8-4-2-5-9-18;2-1(3,4)8(5,6)7/h2-11,20-21H,12-17H2,1H3;(H,5,6,7)/q+1;/p-1/t20-,21-,23?;/m0./s1
InChIKeyUDIHEKINSXVJDF-FHSMYXGISA-M
MW456.53 g/mol
LogP3.04
Rot. Bonds4

About (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (PubChem CID 90119376) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
PubChem CID90119376
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESC[N+]12CCN(C[C@@H]1Cc1ccccc1)[C@@H](Cc1ccccc1)C2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H27N2.CHF3O3S/c1-23-13-12-22(16-21(23)15-19-10-6-3-7-11-19)20(17-23)14-18-8-4-2-5-9-18;2-1(3,4)8(5,6)7/h2-11,20-21H,12-17H2,1H3;(H,5,6,7)/q+1;/p-1/t20-,21-,23?;/m0./s1
InChIKeyUDIHEKINSXVJDF-FHSMYXGISA-M
XLogP3.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.04
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,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The IUPAC name of (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (CID 90119376) is (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.
What is the SMILES notation for (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The canonical SMILES for (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is C[N+]12CCN(C[C@@H]1Cc1ccccc1)[C@@H](Cc1ccccc1)C2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The InChIKey is UDIHEKINSXVJDF-FHSMYXGISA-M. The full InChI is InChI=1S/C21H27N2.CHF3O3S/c1-23-13-12-22(16-21(23)15-19-10-6-3-7-11-19)20(17-23)14-18-8-4-2-5-9-18;2-1(3,4)8(5,6)7/h2-11,20-21H,12-17H2,1H3;(H,5,6,7)/q+1;/p-1/t20-,21-,23?;/m0./s1.
What are the key properties of (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate has a molecular weight of 456.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is sourced from PubChem (CID 90119376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).