(R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

C28H27BrF6N2O — CID 135084818

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

(R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 135084818) has the molecular formula C28H27BrF6N2O and a molecular weight of 601.43 g/mol. Its IUPAC name is (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 135084818
• Molecular Formula: C28H27BrF6N2O
• Molecular Weight: 601.43 g/mol
• Exact Mass: 600.12
• IUPAC Name: (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: C=CC1C[N+]2(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC1CC2[C@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C28H27F6N2O.BrH/c1-2-17-15-36(16-19-13-20(27(29,30)31)7-8-23(19)28(32,33)34)12-10-18(17)14-25(36)26(37)22-9-11-35-24-6-4-3-5-21(22)24;/h2-9,11,13,17-18,25-26,37H,1,10,12,14-16H2;1H/q+1;/p-1/t17?,18?,25?,26-,36?;/m1./s1
• InChIKey: OKRJSKKMVGDIDL-VGIZYIHHSA-M
• XLogP: 3.92
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.43
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The IUPAC name of (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 135084818) is (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

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

The canonical SMILES for (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is C=CC1C[N+]2(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC1CC2[C@H](O)c1ccnc2ccccc12.[Br-].

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

The InChIKey is OKRJSKKMVGDIDL-VGIZYIHHSA-M. The full InChI is InChI=1S/C28H27F6N2O.BrH/c1-2-17-15-36(16-19-13-20(27(29,30)31)7-8-23(19)28(32,33)34)12-10-18(17)14-25(36)26(37)22-9-11-35-24-6-4-3-5-21(22)24;/h2-9,11,13,17-18,25-26,37H,1,10,12,14-16H2;1H/q+1;/p-1/t17?,18?,25?,26-,36?;/m1./s1.

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

(R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 601.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 135084818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).