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

C30H24N4O2 — CID 177419684

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

methyl (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 177419684) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl (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: methyl (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: 177419684
• Molecular Formula: C30H24N4O2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.19
• IUPAC Name: methyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• SMILES: COC(=O)C1=CN(c2ccccc2)[C@@]2(c3ccccc3)[N-][N+](c3ccccc3)=N[C@@]12c1ccccc1
• InChI: InChI=1S/C30H24N4O2/c1-36-28(35)27-22-33(25-18-10-4-11-19-25)30(24-16-8-3-9-17-24)29(27,23-14-6-2-7-15-23)31-34(32-30)26-20-12-5-13-21-26/h2-22H,1H3/t29-,30+/m0/s1
• InChIKey: RDJONMFCSAWLFZ-XZWHSSHBSA-N
• XLogP: 6.41
• TPSA: 59.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	6.41
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 methyl (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 methyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (CID 177419684) is methyl (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 methyl (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 methyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is COC(=O)C1=CN(c2ccccc2)[C@@]2(c3ccccc3)[N-][N+](c3ccccc3)=N[C@@]12c1ccccc1.

What is the InChIKey of methyl (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 RDJONMFCSAWLFZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-36-28(35)27-22-33(25-18-10-4-11-19-25)30(24-16-8-3-9-17-24)29(27,23-14-6-2-7-15-23)31-34(32-30)26-20-12-5-13-21-26/h2-22H,1H3/t29-,30+/m0/s1.

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

methyl (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 472.55 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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 177419684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).