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

C35H35BrF4N2O+2 — CID 122646413

IUPAC(R)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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(Cc3ccc(Br)cc3F)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C35H35BrF4N2O/c1-3-24-20-42(21-26-8-9-28(36)18-31(26)37)13-11-25(24)17-33(42)34(43)30-10-12-41(32-7-5-4-6-29(30)32)19-23-14-22(2)15-27(16-23)35(38,39)40/h3-10,12,14-16,18,24-25,33-34,43H,1,11,13,17,19-21H2,2H3/q+2/t24?,25?,33?,34-,42?/m1/s1
InChIKeyJVCRWPOYRLBSIY-PVIBNKHSSA-N
MW655.57 g/mol
LogP8.05
Rot. Bonds7

About (R)-[1-[(4-bromo-2-fluorophenyl)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-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol (PubChem CID 122646413) has the molecular formula C35H35BrF4N2O+2 and a molecular weight of 655.57 g/mol. Its IUPAC name is (R)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol
PubChem CID122646413
Molecular FormulaC35H35BrF4N2O+2
Molecular Weight655.57 g/mol
Exact Mass654.19
IUPAC Name(R)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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(Cc3ccc(Br)cc3F)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C35H35BrF4N2O/c1-3-24-20-42(21-26-8-9-28(36)18-31(26)37)13-11-25(24)17-33(42)34(43)30-10-12-41(32-7-5-4-6-29(30)32)19-23-14-22(2)15-27(16-23)35(38,39)40/h3-10,12,14-16,18,24-25,33-34,43H,1,11,13,17,19-21H2,2H3/q+2/t24?,25?,33?,34-,42?/m1/s1
InChIKeyJVCRWPOYRLBSIY-PVIBNKHSSA-N
XLogP8.05
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.57
LogP ≤ 58.05
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)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol (CID 122646413) is (R)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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(Cc3ccc(Br)cc3F)CCC1CC2[C@H](O)c1cc[n+](Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of (R)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol?
The InChIKey is JVCRWPOYRLBSIY-PVIBNKHSSA-N. The full InChI is InChI=1S/C35H35BrF4N2O/c1-3-24-20-42(21-26-8-9-28(36)18-31(26)37)13-11-25(24)17-33(42)34(43)30-10-12-41(32-7-5-4-6-29(30)32)19-23-14-22(2)15-27(16-23)35(38,39)40/h3-10,12,14-16,18,24-25,33-34,43H,1,11,13,17,19-21H2,2H3/q+2/t24?,25?,33?,34-,42?/m1/s1.
What are the key properties of (R)-[1-[(4-bromo-2-fluorophenyl)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-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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 655.57 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[1-[(4-bromo-2-fluorophenyl)methyl]-5-ethenyl-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 122646413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).