[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid

C42H42Cl2F3N3O11 — CID 90186747

About [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid

[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 90186747) has the molecular formula C42H42Cl2F3N3O11 and a molecular weight of 892.71 g/mol. Its IUPAC name is [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 90186747
• Molecular Formula: C42H42Cl2F3N3O11
• Molecular Weight: 892.71 g/mol
• Exact Mass: 891.21
• IUPAC Name: [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)COC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H41Cl2N3O9.C2HF3O2/c1-50-33-12-11-28(18-35(33)51-2)34(19-30-31(41)21-45(49)22-32(30)42)53-37(46)24-52-39(47)29-10-6-7-25(17-29)20-43-38(27-8-4-3-5-9-27)40(48)54-36-23-44-15-13-26(36)14-16-44;3-2(4,5)1(6)7/h3-12,17-18,21-22,26,34,36,38,43H,13-16,19-20,23-24H2,1-2H3;(H,6,7)/t34?,36-,38?;/m0./s1
• InChIKey: CJTKXCFONRMTLG-KSHQFCRYSA-N
• XLogP: 6.43
• TPSA: 176.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 90186747) is [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)COC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is CJTKXCFONRMTLG-KSHQFCRYSA-N. The full InChI is InChI=1S/C40H41Cl2N3O9.C2HF3O2/c1-50-33-12-11-28(18-35(33)51-2)34(19-30-31(41)21-45(49)22-32(30)42)53-37(46)24-52-39(47)29-10-6-7-25(17-29)20-43-38(27-8-4-3-5-9-27)40(48)54-36-23-44-15-13-26(36)14-16-44;3-2(4,5)1(6)7/h3-12,17-18,21-22,26,34,36,38,43H,13-16,19-20,23-24H2,1-2H3;(H,6,7)/t34?,36-,38?;/m0./s1.

What are the key properties of [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid?

[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 892.71 g/mol, XLogP of 6.43, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl] 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90186747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).