(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

C36H33Br2F9N2O — CID 135001502

IUPAC(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
SMILESC=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cccc(C(F)(F)F)c2)c2ccccc12.[Br-].[Br-]
InChIInChI=1S/C36H33F9N2O.2BrH/c1-2-24-21-47(20-23-15-27(35(40,41)42)18-28(16-23)36(43,44)45)13-11-25(24)17-32(47)33(48)30-10-12-46(31-9-4-3-8-29(30)31)19-22-6-5-7-26(14-22)34(37,38)39;;/h2-10,12,14-16,18,24-25,32-33,48H,1,11,13,17,19-21H2;2*1H/q+2;;/p-2/t24?,25?,32?,33-,47?;;/m1../s1
InChIKeyVOHVZNCXWUSVMI-ZNLMFZKTSA-L
MW840.46 g/mol
LogP2.88
Rot. Bonds7

About (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

(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 (PubChem CID 135001502) has the molecular formula C36H33Br2F9N2O and a molecular weight of 840.46 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-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide.

Molecular Properties

Compound Name(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
PubChem CID135001502
Molecular FormulaC36H33Br2F9N2O
Molecular Weight840.46 g/mol
Exact Mass838.08
IUPAC Name(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
SMILESC=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cccc(C(F)(F)F)c2)c2ccccc12.[Br-].[Br-]
InChIInChI=1S/C36H33F9N2O.2BrH/c1-2-24-21-47(20-23-15-27(35(40,41)42)18-28(16-23)36(43,44)45)13-11-25(24)17-32(47)33(48)30-10-12-46(31-9-4-3-8-29(30)31)19-22-6-5-7-26(14-22)34(37,38)39;;/h2-10,12,14-16,18,24-25,32-33,48H,1,11,13,17,19-21H2;2*1H/q+2;;/p-2/t24?,25?,32?,33-,47?;;/m1../s1
InChIKeyVOHVZNCXWUSVMI-ZNLMFZKTSA-L
XLogP2.88
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.46
LogP ≤ 52.88
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide?
The IUPAC name of (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) is (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.
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-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide?
The canonical SMILES for (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 is C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1cc[n+](Cc2cccc(C(F)(F)F)c2)c2ccccc12.[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-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide?
The InChIKey is VOHVZNCXWUSVMI-ZNLMFZKTSA-L. The full InChI is InChI=1S/C36H33F9N2O.2BrH/c1-2-24-21-47(20-23-15-27(35(40,41)42)18-28(16-23)36(43,44)45)13-11-25(24)17-32(47)33(48)30-10-12-46(31-9-4-3-8-29(30)31)19-22-6-5-7-26(14-22)34(37,38)39;;/h2-10,12,14-16,18,24-25,32-33,48H,1,11,13,17,19-21H2;2*1H/q+2;;/p-2/t24?,25?,32?,33-,47?;;/m1../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-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide?
(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 has a molecular weight of 840.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 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-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol dibromide is sourced from PubChem (CID 135001502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).