(R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

C26H28BrN3O3 — CID 135084802

About (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

(R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 135084802) has the molecular formula C26H28BrN3O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 135084802
• Molecular Formula: C26H28BrN3O3
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.13
• IUPAC Name: (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: C=CC1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCC1CC2[C@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C26H28N3O3.BrH/c1-2-19-17-29(16-18-7-9-21(10-8-18)28(31)32)14-12-20(19)15-25(29)26(30)23-11-13-27-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,30H,1,12,14-17H2;1H/q+1;/p-1/t19?,20?,25?,26-,29?;/m1./s1
• InChIKey: RRFHYIZRDLWTEO-DJDVJADSSA-M
• XLogP: 1.79
• TPSA: 76.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The IUPAC name of (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 135084802) is (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

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

The canonical SMILES for (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is C=CC1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCC1CC2[C@H](O)c1ccnc2ccccc12.[Br-].

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

The InChIKey is RRFHYIZRDLWTEO-DJDVJADSSA-M. The full InChI is InChI=1S/C26H28N3O3.BrH/c1-2-19-17-29(16-18-7-9-21(10-8-18)28(31)32)14-12-20(19)15-25(29)26(30)23-11-13-27-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,30H,1,12,14-17H2;1H/q+1;/p-1/t19?,20?,25?,26-,29?;/m1./s1.

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

(R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 510.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[5-ethenyl-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 135084802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).