(R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol

C36H35F7N2O+2 — CID 122646411

IUPAC(R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol
SMILESC=CC1C[N+]2(Cc3cc(F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C36H35F7N2O/c1-3-25-21-45(20-24-15-28(36(41,42)43)18-29(37)16-24)11-9-26(25)17-33(45)34(46)31-8-10-44(32-7-5-4-6-30(31)32)19-23-12-22(2)13-27(14-23)35(38,39)40/h3-8,10,12-16,18,25-26,33-34,46H,1,9,11,17,19-21H2,2H3/q+2/t25?,26?,33?,34-,45?/m1/s1
InChIKeyZQGJPMRZKSOPNT-BMAPCMTESA-N
MW644.68 g/mol
LogP8.31
Rot. Bonds7

About (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol

(R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol (PubChem CID 122646411) has the molecular formula C36H35F7N2O+2 and a molecular weight of 644.68 g/mol. Its IUPAC name is (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol.

Molecular Properties

Compound Name(R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol
PubChem CID122646411
Molecular FormulaC36H35F7N2O+2
Molecular Weight644.68 g/mol
Exact Mass644.26
IUPAC Name(R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol
SMILESC=CC1C[N+]2(Cc3cc(F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C36H35F7N2O/c1-3-25-21-45(20-24-15-28(36(41,42)43)18-29(37)16-24)11-9-26(25)17-33(45)34(46)31-8-10-44(32-7-5-4-6-30(31)32)19-23-12-22(2)13-27(14-23)35(38,39)40/h3-8,10,12-16,18,25-26,33-34,46H,1,9,11,17,19-21H2,2H3/q+2/t25?,26?,33?,34-,45?/m1/s1
InChIKeyZQGJPMRZKSOPNT-BMAPCMTESA-N
XLogP8.31
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol?
The IUPAC name of (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol (CID 122646411) is (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol.
What is the SMILES notation for (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol?
The canonical SMILES for (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol is C=CC1C[N+]2(Cc3cc(F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol?
The InChIKey is ZQGJPMRZKSOPNT-BMAPCMTESA-N. The full InChI is InChI=1S/C36H35F7N2O/c1-3-25-21-45(20-24-15-28(36(41,42)43)18-29(37)16-24)11-9-26(25)17-33(45)34(46)31-8-10-44(32-7-5-4-6-30(31)32)19-23-12-22(2)13-27(14-23)35(38,39)40/h3-8,10,12-16,18,25-26,33-34,46H,1,9,11,17,19-21H2,2H3/q+2/t25?,26?,33?,34-,45?/m1/s1.
What are the key properties of (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol?
(R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol has a molecular weight of 644.68 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol is sourced from PubChem (CID 122646411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).