ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate

C31H24Br2N4O2 — CID 177496068

About ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate

ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (PubChem CID 177496068) has the molecular formula C31H24Br2N4O2 and a molecular weight of 644.37 g/mol. Its IUPAC name is ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• PubChem CID: 177496068
• Molecular Formula: C31H24Br2N4O2
• Molecular Weight: 644.37 g/mol
• Exact Mass: 642.03
• IUPAC Name: ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• SMILES: CCOC(=O)C1=CN(c2ccc(Br)cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc(Br)cc3)=N[C@@]12c1ccccc1
• InChI: InChI=1S/C31H24Br2N4O2/c1-2-39-29(38)28-21-36(26-17-13-24(32)14-18-26)31(23-11-7-4-8-12-23)30(28,22-9-5-3-6-10-22)34-37(35-31)27-19-15-25(33)16-20-27/h3-21H,2H2,1H3/t30-,31+/m0/s1
• InChIKey: PLPYYXSBWXRQTE-IOWSJCHKSA-N
• XLogP: 8.33
• TPSA: 59.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.37
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

The IUPAC name of ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (CID 177496068) is ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate.

What is the SMILES notation for ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

The canonical SMILES for ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is CCOC(=O)C1=CN(c2ccc(Br)cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc(Br)cc3)=N[C@@]12c1ccccc1.

What is the InChIKey of ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

The InChIKey is PLPYYXSBWXRQTE-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H24Br2N4O2/c1-2-39-29(38)28-21-36(26-17-13-24(32)14-18-26)31(23-11-7-4-8-12-23)30(28,22-9-5-3-6-10-22)34-37(35-31)27-19-15-25(33)16-20-27/h3-21H,2H2,1H3/t30-,31+/m0/s1.

What are the key properties of ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate has a molecular weight of 644.37 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is sourced from PubChem (CID 177496068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).