2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide

C28H30BrN3O2 — CID 135084803

About 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide

2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide (PubChem CID 135084803) has the molecular formula C28H30BrN3O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide.

Molecular Properties

• Compound Name: 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide
• PubChem CID: 135084803
• Molecular Formula: C28H30BrN3O2
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide
• SMILES: C=CC1C[N+]2(Cc3ccccc3C#N)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-]
• InChI: InChI=1S/C28H30N3O2.BrH/c1-3-19-17-31(18-22-7-5-4-6-21(22)16-29)13-11-20(19)14-27(31)28(32)24-10-12-30-26-9-8-23(33-2)15-25(24)26;/h3-10,12,15,19-20,27-28,32H,1,11,13-14,17-18H2,2H3;1H/q+1;/p-1/t19?,20?,27?,28-,31?;/m1./s1
• InChIKey: JBTPYYCOGHFRBH-LHNFTVPTSA-M
• XLogP: 1.76
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	1.76
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 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide?

The IUPAC name of 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide (CID 135084803) is 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide.

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

The canonical SMILES for 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide is C=CC1C[N+]2(Cc3ccccc3C#N)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-].

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

The InChIKey is JBTPYYCOGHFRBH-LHNFTVPTSA-M. The full InChI is InChI=1S/C28H30N3O2.BrH/c1-3-19-17-31(18-22-7-5-4-6-21(22)16-29)13-11-20(19)14-27(31)28(32)24-10-12-30-26-9-8-23(33-2)15-25(24)26;/h3-10,12,15,19-20,27-28,32H,1,11,13-14,17-18H2,2H3;1H/q+1;/p-1/t19?,20?,27?,28-,31?;/m1./s1.

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

2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide has a molecular weight of 520.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]benzonitrile bromide is sourced from PubChem (CID 135084803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).