(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide

C74H77Br4ClF12N4O2 — CID 159747726

IUPAC(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide
SMILESC.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.C=CC1C[N+]2(Cc3ccc(C)cc3Cl)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C37H35F9N2O.C36H38ClF3N2O.CH4.4BrH/c1-3-25-21-48(20-24-15-28(36(41,42)43)18-29(16-24)37(44,45)46)11-9-26(25)17-33(48)34(49)31-8-10-47(32-7-5-4-6-30(31)32)19-23-12-22(2)13-27(14-23)35(38,39)40;1-4-26-21-42(22-28-10-9-23(2)17-32(28)37)14-12-27(26)19-34(42)35(43)31-11-13-41(33-8-6-5-7-30(31)33)20-25-15-24(3)16-29(18-25)36(38,39)40;;;;;/h3-8,10,12-16,18,25-26,33-34,49H,1,9,11,17,19-21H2,2H3;4-11,13,15-18,26-27,34-35,43H,1,12,14,19-22H2,2-3H3;1H4;4*1H/q2*+2;;;;;/p-4/t25?,26?,33?,34-,48?;26?,27?,34?,35-,42?;;;;;/m11...../s1
InChIKeyBNYRWFSFSUYFIR-CFBCKXLQSA-J
MW1637.50 g/mol
LogP5.95
Rot. Bonds14

About (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide

(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide (PubChem CID 159747726) has the molecular formula C74H77Br4ClF12N4O2 and a molecular weight of 1637.50 g/mol. Its IUPAC name is (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide.

Molecular Properties

Compound Name(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide
PubChem CID159747726
Molecular FormulaC74H77Br4ClF12N4O2
Molecular Weight1637.50 g/mol
Exact Mass1632.23
IUPAC Name(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide
SMILESC.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.C=CC1C[N+]2(Cc3ccc(C)cc3Cl)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C37H35F9N2O.C36H38ClF3N2O.CH4.4BrH/c1-3-25-21-48(20-24-15-28(36(41,42)43)18-29(16-24)37(44,45)46)11-9-26(25)17-33(48)34(49)31-8-10-47(32-7-5-4-6-30(31)32)19-23-12-22(2)13-27(14-23)35(38,39)40;1-4-26-21-42(22-28-10-9-23(2)17-32(28)37)14-12-27(26)19-34(42)35(43)31-11-13-41(33-8-6-5-7-30(31)33)20-25-15-24(3)16-29(18-25)36(38,39)40;;;;;/h3-8,10,12-16,18,25-26,33-34,49H,1,9,11,17,19-21H2,2H3;4-11,13,15-18,26-27,34-35,43H,1,12,14,19-22H2,2-3H3;1H4;4*1H/q2*+2;;;;;/p-4/t25?,26?,33?,34-,48?;26?,27?,34?,35-,42?;;;;;/m11...../s1
InChIKeyBNYRWFSFSUYFIR-CFBCKXLQSA-J
XLogP5.95
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide with MolForge

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Related Compounds

(R)-(6-chloroquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;hydrochloride
CID 44536014
(S)-(6-chloroquinolin-4-yl)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70691043
(R)-(6-chloroquinolin-4-yl)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70693181
(S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 24766206
[(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
(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide
CID 135001502
(R)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 135084818
(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25129577
(S)-[(2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 22849605
(1S,2S,4S,5R)-1-(3,5-Bis(trifluoromethyl)benzyl)-2-((R)-hydroxy(quinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium bromide
CID 56839819
(R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 71665316
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol
CID 73948234

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]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide?
The IUPAC name of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide (CID 159747726) is (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide.
What is the SMILES notation for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide?
The canonical SMILES for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide is C.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.C=CC1C[N+]2(Cc3ccc(C)cc3Cl)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide?
The InChIKey is BNYRWFSFSUYFIR-CFBCKXLQSA-J. The full InChI is InChI=1S/C37H35F9N2O.C36H38ClF3N2O.CH4.4BrH/c1-3-25-21-48(20-24-15-28(36(41,42)43)18-29(16-24)37(44,45)46)11-9-26(25)17-33(48)34(49)31-8-10-47(32-7-5-4-6-30(31)32)19-23-12-22(2)13-27(14-23)35(38,39)40;1-4-26-21-42(22-28-10-9-23(2)17-32(28)37)14-12-27(26)19-34(42)35(43)31-11-13-41(33-8-6-5-7-30(31)33)20-25-15-24(3)16-29(18-25)36(38,39)40;;;;;/h3-8,10,12-16,18,25-26,33-34,49H,1,9,11,17,19-21H2,2H3;4-11,13,15-18,26-27,34-35,43H,1,12,14,19-22H2,2-3H3;1H4;4*1H/q2*+2;;;;;/p-4/t25?,26?,33?,34-,48?;26?,27?,34?,35-,42?;;;;;/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]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide?
(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide has a molecular weight of 1637.50 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 2 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]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;(R)-[1-[(2-chloro-4-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol;methane;tetrabromide is sourced from PubChem (CID 159747726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).