4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)

C136H152F9N10O2Y5+5 — CID 159840287

IUPAC4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)
SMILESC=CC1C2CC[N+](Cc3ccccc3)(CC2)C1Cc1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2Cc1ccnc2ccc(C)cc12.CCC1C[N+]2(Cc3cc(C)cc(C(F)(F)F)c3)CCC1CC2Cc1ccnc2ccccc12.CCC1C[N+]2(Cc3ccccc3)CCC1CC2Cc1ccnc2ccccc12.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C29H29F6N2O2.C28H32F3N2.C27H31N2.C26H29N2.C26H31N2.5Y/c1-3-18-16-37(15-17-10-20(28(30,31)32)13-21(11-17)29(33,34)35)9-7-19(18)12-26(37)27(38)23-6-8-36-25-5-4-22(39-2)14-24(23)25;1-3-21-18-33(17-20-12-19(2)13-24(14-20)28(29,30)31)11-9-22(21)15-25(33)16-23-8-10-32-27-7-5-4-6-26(23)27;1-3-22-19-29(18-21-7-5-4-6-8-21)14-12-23(22)16-25(29)17-24-11-13-28-27-10-9-20(2)15-26(24)27;1-2-23-21-13-16-28(17-14-21,19-20-8-4-3-5-9-20)26(23)18-22-12-15-27-25-11-7-6-10-24(22)25;1-2-21-19-28(18-20-8-4-3-5-9-20)15-13-22(21)16-24(28)17-23-12-14-27-26-11-7-6-10-25(23)26;;;;;/h3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3;4-8,10,12-14,21-22,25H,3,9,11,15-18H2,1-2H3;3-11,13,15,22-23,25H,1,12,14,16-19H2,2H3;2-12,15,21,23,26H,1,13-14,16-19H2;3-12,14,21-22,24H,2,13,15-19H2,1H3;;;;;/q5*+1;;;;;
InChIKeyASGBMOLBIPVFKH-UHFFFAOYSA-N
MW2574.29 g/mol
LogP30.55
Rot. Bonds26

About 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)

4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium) (PubChem CID 159840287) has the molecular formula C136H152F9N10O2Y5+5 and a molecular weight of 2574.29 g/mol. Its IUPAC name is 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium).

Molecular Properties

Compound Name4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)
PubChem CID159840287
Molecular FormulaC136H152F9N10O2Y5+5
Molecular Weight2574.29 g/mol
Exact Mass2572.72
IUPAC Name4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)
SMILESC=CC1C2CC[N+](Cc3ccccc3)(CC2)C1Cc1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2Cc1ccnc2ccc(C)cc12.CCC1C[N+]2(Cc3cc(C)cc(C(F)(F)F)c3)CCC1CC2Cc1ccnc2ccccc12.CCC1C[N+]2(Cc3ccccc3)CCC1CC2Cc1ccnc2ccccc12.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C29H29F6N2O2.C28H32F3N2.C27H31N2.C26H29N2.C26H31N2.5Y/c1-3-18-16-37(15-17-10-20(28(30,31)32)13-21(11-17)29(33,34)35)9-7-19(18)12-26(37)27(38)23-6-8-36-25-5-4-22(39-2)14-24(23)25;1-3-21-18-33(17-20-12-19(2)13-24(14-20)28(29,30)31)11-9-22(21)15-25(33)16-23-8-10-32-27-7-5-4-6-26(23)27;1-3-22-19-29(18-21-7-5-4-6-8-21)14-12-23(22)16-25(29)17-24-11-13-28-27-10-9-20(2)15-26(24)27;1-2-23-21-13-16-28(17-14-21,19-20-8-4-3-5-9-20)26(23)18-22-12-15-27-25-11-7-6-10-24(22)25;1-2-21-19-28(18-20-8-4-3-5-9-20)15-13-22(21)16-24(28)17-23-12-14-27-26-11-7-6-10-25(23)26;;;;;/h3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3;4-8,10,12-14,21-22,25H,3,9,11,15-18H2,1-2H3;3-11,13,15,22-23,25H,1,12,14,16-19H2,2H3;2-12,15,21,23,26H,1,13-14,16-19H2;3-12,14,21-22,24H,2,13,15-19H2,1H3;;;;;/q5*+1;;;;;
InChIKeyASGBMOLBIPVFKH-UHFFFAOYSA-N
XLogP30.55
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002574.29
LogP ≤ 530.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium) with MolForge

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Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Quinine Sulfate
CID 16051948
Hydroquinidine
CID 91503
Quinidine sulfate anhydrous
CID 441326
Quinine Hydrochloride
CID 91558
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Quinine Bisulfate
CID 11949689
Hydroquinidine hydrochloride
CID 16211709
Quinine sulfate dihydrate
CID 16211610
Quinine hemisulfate salt monohydrate
CID 25092826

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)?
The IUPAC name of 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium) (CID 159840287) is 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium).
What is the SMILES notation for 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)?
The canonical SMILES for 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium) is C=CC1C2CC[N+](Cc3ccccc3)(CC2)C1Cc1ccnc2ccccc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2Cc1ccnc2ccc(C)cc12.CCC1C[N+]2(Cc3cc(C)cc(C(F)(F)F)c3)CCC1CC2Cc1ccnc2ccccc12.CCC1C[N+]2(Cc3ccccc3)CCC1CC2Cc1ccnc2ccccc12.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)?
The InChIKey is ASGBMOLBIPVFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N2O2.C28H32F3N2.C27H31N2.C26H29N2.C26H31N2.5Y/c1-3-18-16-37(15-17-10-20(28(30,31)32)13-21(11-17)29(33,34)35)9-7-19(18)12-26(37)27(38)23-6-8-36-25-5-4-22(39-2)14-24(23)25;1-3-21-18-33(17-20-12-19(2)13-24(14-20)28(29,30)31)11-9-22(21)15-25(33)16-23-8-10-32-27-7-5-4-6-26(23)27;1-3-22-19-29(18-21-7-5-4-6-8-21)14-12-23(22)16-25(29)17-24-11-13-28-27-10-9-20(2)15-26(24)27;1-2-23-21-13-16-28(17-14-21,19-20-8-4-3-5-9-20)26(23)18-22-12-15-27-25-11-7-6-10-24(22)25;1-2-21-19-28(18-20-8-4-3-5-9-20)15-13-22(21)16-24(28)17-23-12-14-27-26-11-7-6-10-25(23)26;;;;;/h3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3;4-8,10,12-14,21-22,25H,3,9,11,15-18H2,1-2H3;3-11,13,15,22-23,25H,1,12,14,16-19H2,2H3;2-12,15,21,23,26H,1,13-14,16-19H2;3-12,14,21-22,24H,2,13,15-19H2,1H3;;;;;/q5*+1;;;;;.
What are the key properties of 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)?
4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium) has a molecular weight of 2574.29 g/mol, XLogP of 30.55, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium) is sourced from PubChem (CID 159840287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).