butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate

C34H39N2O5+ — CID 76828738

About butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate

butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate (PubChem CID 76828738) has the molecular formula C34H39N2O5+ and a molecular weight of 555.69 g/mol. Its IUPAC name is butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
• PubChem CID: 76828738
• Molecular Formula: C34H39N2O5+
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.29
• IUPAC Name: butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
• SMILES: CCCCOC(=O)c1ccc(C(=O)C[N+]23CCC(CC2)C(OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C34H39N2O5/c1-2-3-22-40-33(38)28-16-14-25(15-17-28)30(37)23-36-20-18-26(19-21-36)31(24-36)41-34(39)32(27-10-6-4-7-11-27)35-29-12-8-5-9-13-29/h4-17,26,31-32,35H,2-3,18-24H2,1H3/q+1
• InChIKey: CZCBPHVNIVVCFQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate?

The IUPAC name of butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate (CID 76828738) is butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate.

What is the SMILES notation for butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate?

The canonical SMILES for butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate is CCCCOC(=O)c1ccc(C(=O)C[N+]23CCC(CC2)C(OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cc1.

What is the InChIKey of butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate?

The InChIKey is CZCBPHVNIVVCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N2O5/c1-2-3-22-40-33(38)28-16-14-25(15-17-28)30(37)23-36-20-18-26(19-21-36)31(24-36)41-34(39)32(27-10-6-4-7-11-27)35-29-12-8-5-9-13-29/h4-17,26,31-32,35H,2-3,18-24H2,1H3/q+1.

What are the key properties of butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate?

butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate has a molecular weight of 555.69 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate is sourced from PubChem (CID 76828738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).