4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide

C27H28BrN3O — CID 22849593

About 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide

4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide (PubChem CID 22849593) has the molecular formula C27H28BrN3O and a molecular weight of 490.45 g/mol. Its IUPAC name is 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide.

Molecular Properties

• Compound Name: 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide
• PubChem CID: 22849593
• Molecular Formula: C27H28BrN3O
• Molecular Weight: 490.45 g/mol
• Exact Mass: 489.14
• IUPAC Name: 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide
• SMILES: C=C[C@H]1C[N+]2(Cc3ccc(C#N)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C27H28N3O.BrH/c1-2-21-18-30(17-20-9-7-19(16-28)8-10-20)14-12-22(21)15-26(30)27(31)24-11-13-29-25-6-4-3-5-23(24)25;/h2-11,13,21-22,26-27,31H,1,12,14-15,17-18H2;1H/q+1;/p-1/t21-,22-,26+,27-,30?;/m0./s1
• InChIKey: LYWHCLCCBYTTFW-WPNHISLKSA-M
• XLogP: 1.76
• TPSA: 56.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	1.76
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 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide?

The IUPAC name of 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide (CID 22849593) is 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide.

What is the SMILES notation for 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide?

The canonical SMILES for 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide is C=C[C@H]1C[N+]2(Cc3ccc(C#N)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-].

What is the InChIKey of 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide?

The InChIKey is LYWHCLCCBYTTFW-WPNHISLKSA-M. The full InChI is InChI=1S/C27H28N3O.BrH/c1-2-21-18-30(17-20-9-7-19(16-28)8-10-20)14-12-22(21)15-26(30)27(31)24-11-13-29-25-6-4-3-5-23(24)25;/h2-11,13,21-22,26-27,31H,1,12,14-15,17-18H2;1H/q+1;/p-1/t21-,22-,26+,27-,30?;/m0./s1.

What are the key properties of 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide?

4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide has a molecular weight of 490.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide is sourced from PubChem (CID 22849593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).