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

C34H40N3O4+ — CID 54771305

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

[(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (PubChem CID 54771305) has the molecular formula C34H40N3O4+ and a molecular weight of 554.71 g/mol. Its IUPAC name is [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
• PubChem CID: 54771305
• Molecular Formula: C34H40N3O4+
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.30
• IUPAC Name: [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
• SMILES: CC(=O)NCCCc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C34H39N3O4/c1-25(38)35-20-8-9-26-14-16-27(17-15-26)31(39)23-37-21-18-28(19-22-37)32(24-37)41-34(40)33(29-10-4-2-5-11-29)36-30-12-6-3-7-13-30/h2-7,10-17,28,32-33,36H,8-9,18-24H2,1H3/p+1/t28?,32-,33+,37?/m0/s1
• InChIKey: NIMFNPHDPUSMHK-XTPGCGCFSA-O
• XLogP: 4.94
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (CID 54771305) is [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

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

The canonical SMILES for [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is CC(=O)NCCCc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.

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

The InChIKey is NIMFNPHDPUSMHK-XTPGCGCFSA-O. The full InChI is InChI=1S/C34H39N3O4/c1-25(38)35-20-8-9-26-14-16-27(17-15-26)31(39)23-37-21-18-28(19-22-37)32(24-37)41-34(40)33(29-10-4-2-5-11-29)36-30-12-6-3-7-13-30/h2-7,10-17,28,32-33,36H,8-9,18-24H2,1H3/p+1/t28?,32-,33+,37?/m0/s1.

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

[(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate has a molecular weight of 554.71 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is sourced from PubChem (CID 54771305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).