[(2S,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 134833167

IUPAC[(2S,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
SMILESC=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)CCC1C[C@H]2C(O)c1ccnc2ccccc12
InChIInChI=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
InChIKeyAXCWKOFUQJWXSB-GJMBIVSBSA-N
MW809.72 g/mol
LogP12.29
Rot. Bonds7

About [(2S,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

[(2S,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 134833167) has the molecular formula C42H33F12N2O+ and a molecular weight of 809.72 g/mol. Its IUPAC name is [(2S,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[(2S,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 CID134833167
Molecular FormulaC42H33F12N2O+
Molecular Weight809.72 g/mol
Exact Mass809.24
IUPAC Name[(2S,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
SMILESC=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)CCC1C[C@H]2C(O)c1ccnc2ccccc12
InChIInChI=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
InChIKeyAXCWKOFUQJWXSB-GJMBIVSBSA-N
XLogP12.29
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.72
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,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 [(2S,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 134833167) is [(2S,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 [(2S,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 [(2S,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)CCC1C[C@H]2C(O)c1ccnc2ccccc12.
What is the InChIKey of [(2S,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-GJMBIVSBSA-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 [(2S,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?
[(2S,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 [(2S,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 134833167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).