(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide

C57H58Br2F12N4O2 — CID 158492353

IUPAC(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide
SMILESC.C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1ccnc2ccccc12.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C28H27F6N2O.C19H22N2O.C9H5BrF6.CH4.BrH/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16;;/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2;1H4;1H/q+1;;;;/p-1/t18?,19?,25?,26-,36?;13?,14?,18?,19-;;;/m11.../s1
InChIKeyQDTLWANWHPKGPW-SJCYXRITSA-M
MW1218.90 g/mol
LogP12.34
Rot. Bonds9

About (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide

(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide (PubChem CID 158492353) has the molecular formula C57H58Br2F12N4O2 and a molecular weight of 1218.90 g/mol. Its IUPAC name is (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide.

Molecular Properties

Compound Name(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide
PubChem CID158492353
Molecular FormulaC57H58Br2F12N4O2
Molecular Weight1218.90 g/mol
Exact Mass1216.27
IUPAC Name(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide
SMILESC.C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1ccnc2ccccc12.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C28H27F6N2O.C19H22N2O.C9H5BrF6.CH4.BrH/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16;;/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2;1H4;1H/q+1;;;;/p-1/t18?,19?,25?,26-,36?;13?,14?,18?,19-;;;/m11.../s1
InChIKeyQDTLWANWHPKGPW-SJCYXRITSA-M
XLogP12.34
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.90
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide with MolForge

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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
Dihydrocinchonidine
CID 6914728
(9R)-Cinchonan-9-ol
CID 5702153
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Cinchonine Sulfate
CID 11948449
Cinchonidine sulfate
CID 57383488
Cinchonine Hydrochloride
CID 90453
CID 6918951
CID 6918951

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]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide?
The IUPAC name of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide (CID 158492353) is (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide.
What is the SMILES notation for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide?
The canonical SMILES for (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide is C.C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2[C@H](O)c1ccnc2ccccc12.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.[Br-].
What is the InChIKey of (R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide?
The InChIKey is QDTLWANWHPKGPW-SJCYXRITSA-M. The full InChI is InChI=1S/C28H27F6N2O.C19H22N2O.C9H5BrF6.CH4.BrH/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16;;/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-3H,4H2;1H4;1H/q+1;;;;/p-1/t18?,19?,25?,26-,36?;13?,14?,18?,19-;;;/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]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide?
(R)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide has a molecular weight of 1218.90 g/mol, XLogP of 12.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]-quinolin-4-ylmethanol;1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;methane;bromide is sourced from PubChem (CID 158492353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).