(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)

C155H189Br2F6N10O10Y5+5 — CID 158694863

About (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)

(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium) (PubChem CID 158694863) has the molecular formula C155H189Br2F6N10O10Y5+5 and a molecular weight of 3070.60 g/mol. Its IUPAC name is (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium).

Molecular Properties

• Compound Name: (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)
• PubChem CID: 158694863
• Molecular Formula: C155H189Br2F6N10O10Y5+5
• Molecular Weight: 3070.60 g/mol
• Exact Mass: 3066.81
• IUPAC Name: (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)
• SMILES: C=CC1C[N+]2(Cc3cc(Br)cc(Br)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(C)cc(C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.CCC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C35H49N2O2.C35H47N2O2.C29H29F6N2O2.C29H35N2O2.C27H29Br2N2O2.5Y/c2*1-9-24-22-37(21-23-16-26(34(2,3)4)19-27(17-23)35(5,6)7)15-13-25(24)18-32(37)33(38)29-12-14-36-31-11-10-28(39-8)20-30(29)31;1-3-18-16-37(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;1-5-22-18-31(17-21-13-19(2)12-20(3)14-21)11-9-23(22)15-28(31)29(32)25-8-10-30-27-7-6-24(33-4)16-26(25)27;1-3-18-16-31(15-17-10-20(28)13-21(29)11-17)9-7-19(18)12-26(31)27(32)23-6-8-30-25-5-4-22(33-2)14-24(23)25;;;;;/h10-12,14,16-17,19-20,24-25,32-33,38H,9,13,15,18,21-22H2,1-8H3;9-12,14,16-17,19-20,24-25,32-33,38H,1,13,15,18,21-22H2,2-8H3;3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3;5-8,10,12-14,16,22-23,28-29,32H,1,9,11,15,17-18H2,2-4H3;3-6,8,10-11,13-14,18-19,26-27,32H,1,7,9,12,15-16H2,2H3;;;;;/q5*+1;;;;;/t2*24?,25?,32-,33+,37?;18?,19?,26-,27+,37?;22?,23?,28-,29+,31?;18?,19?,26-,27+,31?;;;;;/m11111...../s1
• InChIKey: CSCFLNDEGIVREB-FFGNKORJSA-N
• XLogP: 34.02
• TPSA: 211.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3070.60
LogP ≤ 5	34.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)?

The IUPAC name of (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium) (CID 158694863) is (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium).

What is the SMILES notation for (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)?

The canonical SMILES for (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium) is C=CC1C[N+]2(Cc3cc(Br)cc(Br)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(C)cc(C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.CCC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)?

The InChIKey is CSCFLNDEGIVREB-FFGNKORJSA-N. The full InChI is InChI=1S/C35H49N2O2.C35H47N2O2.C29H29F6N2O2.C29H35N2O2.C27H29Br2N2O2.5Y/c2*1-9-24-22-37(21-23-16-26(34(2,3)4)19-27(17-23)35(5,6)7)15-13-25(24)18-32(37)33(38)29-12-14-36-31-11-10-28(39-8)20-30(29)31;1-3-18-16-37(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;1-5-22-18-31(17-21-13-19(2)12-20(3)14-21)11-9-23(22)15-28(31)29(32)25-8-10-30-27-7-6-24(33-4)16-26(25)27;1-3-18-16-31(15-17-10-20(28)13-21(29)11-17)9-7-19(18)12-26(31)27(32)23-6-8-30-25-5-4-22(33-2)14-24(23)25;;;;;/h10-12,14,16-17,19-20,24-25,32-33,38H,9,13,15,18,21-22H2,1-8H3;9-12,14,16-17,19-20,24-25,32-33,38H,1,13,15,18,21-22H2,2-8H3;3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3;5-8,10,12-14,16,22-23,28-29,32H,1,9,11,15,17-18H2,2-4H3;3-6,8,10-11,13-14,18-19,26-27,32H,1,7,9,12,15-16H2,2H3;;;;;/q5*+1;;;;;/t2*24?,25?,32-,33+,37?;18?,19?,26-,27+,37?;22?,23?,28-,29+,31?;18?,19?,26-,27+,31?;;;;;/m11111...../s1.

What are the key properties of (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)?

(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium) has a molecular weight of 3070.60 g/mol, XLogP of 34.02, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium) is sourced from PubChem (CID 158694863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).