[4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid

C34H40B2N2O6+2 — CID 59303587

About [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid

[4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 59303587) has the molecular formula C34H40B2N2O6+2 and a molecular weight of 594.33 g/mol. Its IUPAC name is [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid
• PubChem CID: 59303587
• Molecular Formula: C34H40B2N2O6+2
• Molecular Weight: 594.33 g/mol
• Exact Mass: 594.31
• IUPAC Name: [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid
• SMILES: C=CC1C[N+]2(Cc3ccc(B(O)O)cc3)CCC1CC2C(O)c1cc[n+](Cc2ccc(B(O)O)cc2)c2cc(OC)ccc12
• InChI: InChI=1S/C34H40B2N2O6/c1-3-25-22-38(21-24-6-10-28(11-7-24)36(42)43)17-15-26(25)18-33(38)34(39)31-14-16-37(32-19-29(44-2)12-13-30(31)32)20-23-4-8-27(9-5-23)35(40)41/h3-14,16,19,25-26,33-34,39-43H,1,15,17-18,20-22H2,2H3/q+2
• InChIKey: HPCSBEHFBBPHQL-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 114.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.33
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid?

The IUPAC name of [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 59303587) is [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid?

The canonical SMILES for [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid is C=CC1C[N+]2(Cc3ccc(B(O)O)cc3)CCC1CC2C(O)c1cc[n+](Cc2ccc(B(O)O)cc2)c2cc(OC)ccc12.

What is the InChIKey of [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid?

The InChIKey is HPCSBEHFBBPHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40B2N2O6/c1-3-25-22-38(21-24-6-10-28(11-7-24)36(42)43)17-15-26(25)18-33(38)34(39)31-14-16-37(32-19-29(44-2)12-13-30(31)32)20-23-4-8-27(9-5-23)35(40)41/h3-14,16,19,25-26,33-34,39-43H,1,15,17-18,20-22H2,2H3/q+2.

What are the key properties of [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid?

[4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 594.33 g/mol, XLogP of 1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 59303587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).