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

C32H26N4O4 — CID 11027831

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

dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate (PubChem CID 11027831) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
• PubChem CID: 11027831
• Molecular Formula: C32H26N4O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.20
• IUPAC Name: dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccccc3)[N-][C@]2(c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C32H26N4O4/c1-39-29(37)27-28(30(38)40-2)35(25-19-11-5-12-20-25)32(24-17-9-4-10-18-24)31(27,23-15-7-3-8-16-23)33-36(34-32)26-21-13-6-14-22-26/h3-22H,1-2H3/t31-,32+/m0/s1
• InChIKey: GLULCASBPISRHL-AJQTZOPKSA-N
• XLogP: 5.95
• TPSA: 85.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?

The IUPAC name of dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate (CID 11027831) is dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate.

What is the SMILES notation for dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?

The canonical SMILES for dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccccc3)[N-][C@]2(c2ccccc2)N1c1ccccc1.

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

The InChIKey is GLULCASBPISRHL-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-39-29(37)27-28(30(38)40-2)35(25-19-11-5-12-20-25)32(24-17-9-4-10-18-24)31(27,23-15-7-3-8-16-23)33-36(34-32)26-21-13-6-14-22-26/h3-22H,1-2H3/t31-,32+/m0/s1.

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

dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate has a molecular weight of 530.58 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate is sourced from PubChem (CID 11027831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).