(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C43H35F12N2O2+ — CID 134832685

IUPAC(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C[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]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C43H35F12N2O2/c1-3-24-22-57(9-7-25(24)17-38(57)39(58)35-6-8-56-37-5-4-34(59-2)20-36(35)37)21-23-10-26(28-13-30(40(44,45)46)18-31(14-28)41(47,48)49)12-27(11-23)29-15-32(42(50,51)52)19-33(16-29)43(53,54)55/h3-6,8,10-16,18-20,24-25,38-39,58H,1,7,9,17,21-22H2,2H3/q+1/t24?,25?,38-,39+,57?/m1/s1
InChIKeyFYYTXOBVXILLOM-LHKYDLSPSA-N
MW839.74 g/mol
LogP12.30
Rot. Bonds8

About (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 134832685) has the molecular formula C43H35F12N2O2+ and a molecular weight of 839.74 g/mol. Its IUPAC name is (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID134832685
Molecular FormulaC43H35F12N2O2+
Molecular Weight839.74 g/mol
Exact Mass839.25
IUPAC Name(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=CC1C[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]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C43H35F12N2O2/c1-3-24-22-57(9-7-25(24)17-38(57)39(58)35-6-8-56-37-5-4-34(59-2)20-36(35)37)21-23-10-26(28-13-30(40(44,45)46)18-31(14-28)41(47,48)49)12-27(11-23)29-15-32(42(50,51)52)19-33(16-29)43(53,54)55/h3-6,8,10-16,18-20,24-25,38-39,58H,1,7,9,17,21-22H2,2H3/q+1/t24?,25?,38-,39+,57?/m1/s1
InChIKeyFYYTXOBVXILLOM-LHKYDLSPSA-N
XLogP12.30
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.74
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol with MolForge

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Related Compounds

(R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 156594779
(R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
CID 10864671
(S)-[(1S,2R,4S,5S)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
CID 127263391
[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 123692956
(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
[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 123469933
(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101457921
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 101457923
(R)-[(1S,2R,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124748861
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
(R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 88900440

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 134832685) is (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[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]2[C@@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is FYYTXOBVXILLOM-LHKYDLSPSA-N. The full InChI is InChI=1S/C43H35F12N2O2/c1-3-24-22-57(9-7-25(24)17-38(57)39(58)35-6-8-56-37-5-4-34(59-2)20-36(35)37)21-23-10-26(28-13-30(40(44,45)46)18-31(14-28)41(47,48)49)12-27(11-23)29-15-32(42(50,51)52)19-33(16-29)43(53,54)55/h3-6,8,10-16,18-20,24-25,38-39,58H,1,7,9,17,21-22H2,2H3/q+1/t24?,25?,38-,39+,57?/m1/s1.
What are the key properties of (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 839.74 g/mol, XLogP of 12.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 134832685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).