[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C31H39N2O2+ — CID 123469933

About [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 123469933) has the molecular formula C31H39N2O2+ and a molecular weight of 471.67 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 123469933
• Molecular Formula: C31H39N2O2+
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.30
• IUPAC Name: [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3ccc(C(C)(C)C)cc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C31H39N2O2/c1-6-22-20-33(19-21-7-9-24(10-8-21)31(2,3)4)16-14-23(22)17-29(33)30(34)26-13-15-32-28-12-11-25(35-5)18-27(26)28/h6-13,15,18,22-23,29-30,34H,1,14,16-17,19-20H2,2-5H3/q+1
• InChIKey: BQWWEWLIYALJLH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 123469933) is [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3ccc(C(C)(C)C)cc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is BQWWEWLIYALJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N2O2/c1-6-22-20-33(19-21-7-9-24(10-8-21)31(2,3)4)16-14-23(22)17-29(33)30(34)26-13-15-32-28-12-11-25(35-5)18-27(26)28/h6-13,15,18,22-23,29-30,34H,1,14,16-17,19-20H2,2-5H3/q+1.

What are the key properties of [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 471.67 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 123469933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).