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

C27H30BrN2O2+ — CID 4130966

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

[1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 4130966) has the molecular formula C27H30BrN2O2+ and a molecular weight of 494.45 g/mol. Its IUPAC name is [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 4130966
• Molecular Formula: C27H30BrN2O2+
• Molecular Weight: 494.45 g/mol
• Exact Mass: 493.15
• IUPAC Name: [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3ccccc3Br)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C27H30BrN2O2/c1-3-18-16-30(17-20-6-4-5-7-24(20)28)13-11-19(18)14-26(30)27(31)22-10-12-29-25-9-8-21(32-2)15-23(22)25/h3-10,12,15,18-19,26-27,31H,1,11,13-14,16-17H2,2H3/q+1
• InChIKey: XVQMMBCGLUVWHV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	5.65
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-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 4130966) is [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

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

The canonical SMILES for [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3ccccc3Br)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is XVQMMBCGLUVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN2O2/c1-3-18-16-30(17-20-6-4-5-7-24(20)28)13-11-19(18)14-26(30)27(31)22-10-12-29-25-9-8-21(32-2)15-23(22)25/h3-10,12,15,18-19,26-27,31H,1,11,13-14,16-17H2,2H3/q+1.

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

[1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 494.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 4130966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).