[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

C31H35N2O4+ — CID 88875397

About [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 88875397) has the molecular formula C31H35N2O4+ and a molecular weight of 499.63 g/mol. Its IUPAC name is [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
• PubChem CID: 88875397
• Molecular Formula: C31H35N2O4+
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.26
• IUPAC Name: [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
• SMILES: CCOc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C31H35N2O4/c1-2-36-27-15-13-23(14-16-27)28(34)21-33-19-17-24(18-20-33)29(22-33)37-31(35)30(25-9-5-3-6-10-25)32-26-11-7-4-8-12-26/h3-16,24,29-30,32H,2,17-22H2,1H3/q+1/t24?,29-,30?,33?/m0/s1
• InChIKey: CVPAVBAZRVKGAN-GYQVGWFTSA-N
• XLogP: 5.27
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The IUPAC name of [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 88875397) is [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

What is the SMILES notation for [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The canonical SMILES for [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is CCOc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cc1.

What is the InChIKey of [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The InChIKey is CVPAVBAZRVKGAN-GYQVGWFTSA-N. The full InChI is InChI=1S/C31H35N2O4/c1-2-36-27-15-13-23(14-16-27)28(34)21-33-19-17-24(18-20-33)29(22-33)37-31(35)30(25-9-5-3-6-10-25)32-26-11-7-4-8-12-26/h3-16,24,29-30,32H,2,17-22H2,1H3/q+1/t24?,29-,30?,33?/m0/s1.

What are the key properties of [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 499.63 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 88875397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).