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

C31H26N4O2 — CID 177442997

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

ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (PubChem CID 177442997) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• PubChem CID: 177442997
• Molecular Formula: C31H26N4O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.21
• IUPAC Name: ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• SMILES: CCOC(=O)C1=CN(c2ccccc2)[C@@]2(c3ccccc3)[N-][N+](c3ccccc3)=N[C@@]12c1ccccc1
• InChI: InChI=1S/C31H26N4O2/c1-2-37-29(36)28-23-34(26-19-11-5-12-20-26)31(25-17-9-4-10-18-25)30(28,24-15-7-3-8-16-24)32-35(33-31)27-21-13-6-14-22-27/h3-23H,2H2,1H3/t30-,31+/m0/s1
• InChIKey: TUEJYGJJWCTANL-IOWSJCHKSA-N
• XLogP: 6.80
• TPSA: 59.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	6.80
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)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

The IUPAC name of ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (CID 177442997) is ethyl (1S,5S)-1,3,5,6-tetraphenyl-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)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

The canonical SMILES for ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is CCOC(=O)C1=CN(c2ccccc2)[C@@]2(c3ccccc3)[N-][N+](c3ccccc3)=N[C@@]12c1ccccc1.

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

The InChIKey is TUEJYGJJWCTANL-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-2-37-29(36)28-23-34(26-19-11-5-12-20-26)31(25-17-9-4-10-18-25)30(28,24-15-7-3-8-16-24)32-35(33-31)27-21-13-6-14-22-27/h3-23H,2H2,1H3/t30-,31+/m0/s1.

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

ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is sourced from PubChem (CID 177442997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).