(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol

C56H54BrF12N4O2+ — CID 163685122

About (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol

(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol (PubChem CID 163685122) has the molecular formula C56H54BrF12N4O2+ and a molecular weight of 1122.95 g/mol. Its IUPAC name is (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
• PubChem CID: 163685122
• Molecular Formula: C56H54BrF12N4O2+
• Molecular Weight: 1122.95 g/mol
• Exact Mass: 1121.32
• IUPAC Name: (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
• SMILES: C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1ccnc2ccccc12.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F6N2O.C19H22N2O.C9H5BrF6/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2/q+1;;/t18?,19?,25?,26-,36?;13?,14?,18?,19-;/m11./s1
• InChIKey: JOEYVQKGFZHCLR-WIYCRVBWSA-N
• XLogP: 14.70
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.95
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

The IUPAC name of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol (CID 163685122) is (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol.

What is the SMILES notation for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

The canonical SMILES for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol is C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1ccnc2ccccc12.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.

What is the InChIKey of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

The InChIKey is JOEYVQKGFZHCLR-WIYCRVBWSA-N. The full InChI is InChI=1S/C28H27F6N2O.C19H22N2O.C9H5BrF6/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2/q+1;;/t18?,19?,25?,26-,36?;13?,14?,18?,19-;/m11./s1.

What are the key properties of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol?

(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol has a molecular weight of 1122.95 g/mol, XLogP of 14.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol is sourced from PubChem (CID 163685122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).