bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)

C58H60F6N6O8 — CID 173085819

IUPACbis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)
SMILESO=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C27H30N3O2.2C2HF3O2/c2*31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;2*3-2(4,5)1(6)7/h2*1-13,16,21,25-26,29H,14-15,17-20H2;2*(H,6,7)/q2*+1;;/p-2/t2*21?,25-,26+,30?;;/m00../s1
InChIKeyFQADETMTXKDXAQ-NOFANZIISA-L
MW1083.14 g/mol
LogP7.77
Rot. Bonds14

About bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)

bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate) (PubChem CID 173085819) has the molecular formula C58H60F6N6O8 and a molecular weight of 1083.14 g/mol. Its IUPAC name is bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)
PubChem CID173085819
Molecular FormulaC58H60F6N6O8
Molecular Weight1083.14 g/mol
Exact Mass1082.44
IUPAC Namebis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)
SMILESO=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C27H30N3O2.2C2HF3O2/c2*31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;2*3-2(4,5)1(6)7/h2*1-13,16,21,25-26,29H,14-15,17-20H2;2*(H,6,7)/q2*+1;;/p-2/t2*21?,25-,26+,30?;;/m00../s1
InChIKeyFQADETMTXKDXAQ-NOFANZIISA-L
XLogP7.77
TPSA182.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.14
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate) (CID 173085819) is bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate) is O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)?
The InChIKey is FQADETMTXKDXAQ-NOFANZIISA-L. The full InChI is InChI=1S/2C27H30N3O2.2C2HF3O2/c2*31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;2*3-2(4,5)1(6)7/h2*1-13,16,21,25-26,29H,14-15,17-20H2;2*(H,6,7)/q2*+1;;/p-2/t2*21?,25-,26+,30?;;/m00../s1.
What are the key properties of bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)?
bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1083.14 g/mol, XLogP of 7.77, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 173085819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).