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

C42H33F12N2O+ — CID 102273152

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

(R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 102273152) has the molecular formula C42H33F12N2O+ and a molecular weight of 809.72 g/mol. Its IUPAC name is (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 102273152
• Molecular Formula: C42H33F12N2O+
• Molecular Weight: 809.72 g/mol
• Exact Mass: 809.24
• IUPAC Name: (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C42H33F12N2O/c1-2-24-22-56(10-8-25(24)18-37(56)38(57)35-7-9-55-36-6-4-3-5-34(35)36)21-23-11-26(28-14-30(39(43,44)45)19-31(15-28)40(46,47)48)13-27(12-23)29-16-32(41(49,50)51)20-33(17-29)42(52,53)54/h2-7,9,11-17,19-20,24-25,37-38,57H,1,8,10,18,21-22H2/q+1/t24-,25-,37-,38+,56+/m0/s1
• InChIKey: AXCWKOFUQJWXSB-IVBFRVIDSA-N
• XLogP: 12.29
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.72
LogP ≤ 5	12.29
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)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 102273152) is (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

The canonical SMILES for (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N@+]2(Cc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

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

The InChIKey is AXCWKOFUQJWXSB-IVBFRVIDSA-N. The full InChI is InChI=1S/C42H33F12N2O/c1-2-24-22-56(10-8-25(24)18-37(56)38(57)35-7-9-55-36-6-4-3-5-34(35)36)21-23-11-26(28-14-30(39(43,44)45)19-31(15-28)40(46,47)48)13-27(12-23)29-16-32(41(49,50)51)20-33(17-29)42(52,53)54/h2-7,9,11-17,19-20,24-25,37-38,57H,1,8,10,18,21-22H2/q+1/t24-,25-,37-,38+,56+/m0/s1.

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

(R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 809.72 g/mol, XLogP of 12.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2S,4S,5R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 102273152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).