[(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate

C29H31N4O2+ — CID 58556948

About [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate

[(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (PubChem CID 58556948) has the molecular formula C29H31N4O2+ and a molecular weight of 467.59 g/mol. Its IUPAC name is [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
• PubChem CID: 58556948
• Molecular Formula: C29H31N4O2+
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.24
• IUPAC Name: [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
• SMILES: O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4[nH]3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H31N4O2/c34-29(28(22-9-3-1-4-10-22)30-23-11-5-2-6-12-23)35-26-19-33(17-15-21(26)16-18-33)20-27-31-24-13-7-8-14-25(24)32-27/h1-14,21,26,28,30H,15-20H2,(H,31,32)/q+1/t21?,26-,28+,33?/m0/s1
• InChIKey: FKHYJDYZSHFYFU-ADTDITLUSA-N
• XLogP: 5.07
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

The IUPAC name of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (CID 58556948) is [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

What is the SMILES notation for [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

The canonical SMILES for [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4[nH]3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.

What is the InChIKey of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

The InChIKey is FKHYJDYZSHFYFU-ADTDITLUSA-N. The full InChI is InChI=1S/C29H31N4O2/c34-29(28(22-9-3-1-4-10-22)30-23-11-5-2-6-12-23)35-26-19-33(17-15-21(26)16-18-33)20-27-31-24-13-7-8-14-25(24)32-27/h1-14,21,26,28,30H,15-20H2,(H,31,32)/q+1/t21?,26-,28+,33?/m0/s1.

What are the key properties of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

[(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate has a molecular weight of 467.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is sourced from PubChem (CID 58556948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).