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

C30H22Cl2N4O2 — CID 177396380

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

methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (PubChem CID 177396380) has the molecular formula C30H22Cl2N4O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• PubChem CID: 177396380
• Molecular Formula: C30H22Cl2N4O2
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.11
• IUPAC Name: methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
• SMILES: COC(=O)C1=CN(c2ccc(Cl)cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc(Cl)cc3)=N[C@@]12c1ccccc1
• InChI: InChI=1S/C30H22Cl2N4O2/c1-38-28(37)27-20-35(25-16-12-23(31)13-17-25)30(22-10-6-3-7-11-22)29(27,21-8-4-2-5-9-21)33-36(34-30)26-18-14-24(32)15-19-26/h2-20H,1H3/t29-,30+/m0/s1
• InChIKey: WLRFKPKWGBPRLE-XZWHSSHBSA-N
• XLogP: 7.72
• TPSA: 59.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	7.72
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)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

The IUPAC name of methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (CID 177396380) is methyl (1S,5S)-3,6-bis(4-chlorophenyl)-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 methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?

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

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

The InChIKey is WLRFKPKWGBPRLE-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H22Cl2N4O2/c1-38-28(37)27-20-35(25-16-12-23(31)13-17-25)30(22-10-6-3-7-11-22)29(27,21-8-4-2-5-9-21)33-36(34-30)26-18-14-24(32)15-19-26/h2-20H,1H3/t29-,30+/m0/s1.

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

methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate has a molecular weight of 541.44 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is sourced from PubChem (CID 177396380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).