1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone

C28H30BrN2O3+ — CID 124909777

About 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone

1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone (PubChem CID 124909777) has the molecular formula C28H30BrN2O3+ and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone
• PubChem CID: 124909777
• Molecular Formula: C28H30BrN2O3+
• Molecular Weight: 522.46 g/mol
• Exact Mass: 521.14
• IUPAC Name: 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone
• SMILES: C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C28H30BrN2O3/c1-3-18-16-31(17-27(32)19-4-6-21(29)7-5-19)13-11-20(18)14-26(31)28(33)23-10-12-30-25-9-8-22(34-2)15-24(23)25/h3-10,12,15,18,20,26,28,33H,1,11,13-14,16-17H2,2H3/q+1/t18-,20+,26-,28-,31+/m1/s1
• InChIKey: QVGBTFSFWBDYCG-NPBPBAIISA-N
• XLogP: 5.33
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone (CID 124909777) is 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone.

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

The canonical SMILES for 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone is C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Br)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is QVGBTFSFWBDYCG-NPBPBAIISA-N. The full InChI is InChI=1S/C28H30BrN2O3/c1-3-18-16-31(17-27(32)19-4-6-21(29)7-5-19)13-11-20(18)14-26(31)28(33)23-10-12-30-25-9-8-22(34-2)15-24(23)25/h3-10,12,15,18,20,26,28,33H,1,11,13-14,16-17H2,2H3/q+1/t18-,20+,26-,28-,31+/m1/s1.

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

1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone has a molecular weight of 522.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[(1S,2R,4S,5S)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone is sourced from PubChem (CID 124909777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).