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

C155H189Br7F6N10O10 — CID 158981230

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

(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide (PubChem CID 158981230) has the molecular formula C155H189Br7F6N10O10 and a molecular weight of 3025.59 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-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide.

Molecular Properties

• Compound Name: (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide
• PubChem CID: 158981230
• Molecular Formula: C155H189Br7F6N10O10
• Molecular Weight: 3025.59 g/mol
• Exact Mass: 3016.88
• IUPAC Name: (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide
• SMILES: C=CC1C[N+]2(Cc3cc(Br)cc(Br)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(CO)cc12.C=CC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(CO)cc12.C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(CO)cc12.C=CC1C[N+]2(Cc3cc(C)cc(C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(CO)cc12.CCC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(CO)cc12.[Br-].[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C35H49N2O2.C35H47N2O2.C29H29F6N2O2.C29H35N2O2.C27H29Br2N2O2.5BrH/c2*1-8-25-21-37(20-24-15-27(34(2,3)4)19-28(16-24)35(5,6)7)14-12-26(25)18-32(37)33(39)29-11-13-36-31-10-9-23(22-38)17-30(29)31;1-2-19-15-37(14-18-9-21(28(30,31)32)13-22(10-18)29(33,34)35)8-6-20(19)12-26(37)27(39)23-5-7-36-25-4-3-17(16-38)11-24(23)25;1-4-23-17-31(16-22-12-19(2)11-20(3)13-22)10-8-24(23)15-28(31)29(33)25-7-9-30-27-6-5-21(18-32)14-26(25)27;1-2-19-15-31(14-18-9-21(28)13-22(29)10-18)8-6-20(19)12-26(31)27(33)23-5-7-30-25-4-3-17(16-32)11-24(23)25;;;;;/h9-11,13,15-17,19,25-26,32-33,38-39H,8,12,14,18,20-22H2,1-7H3;8-11,13,15-17,19,25-26,32-33,38-39H,1,12,14,18,20-22H2,2-7H3;2-5,7,9-11,13,19-20,26-27,38-39H,1,6,8,12,14-16H2;4-7,9,11-14,23-24,28-29,32-33H,1,8,10,15-18H2,2-3H3;2-5,7,9-11,13,19-20,26-27,32-33H,1,6,8,12,14-16H2;5*1H/q5*+1;;;;;/p-5/t2*25?,26?,32-,33+,37?;19?,20?,26-,27+,37?;23?,24?,28-,29+,31?;19?,20?,26-,27+,31?;;;;;/m11111...../s1
• InChIKey: UQEPGLOMDPXNFF-ZGNFWTOASA-I
• XLogP: 16.47
• TPSA: 266.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3025.59
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	10
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-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide?

The IUPAC name of (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide (CID 158981230) is (S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide.

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-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide?

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

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-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide?

The InChIKey is UQEPGLOMDPXNFF-ZGNFWTOASA-I. The full InChI is InChI=1S/C35H49N2O2.C35H47N2O2.C29H29F6N2O2.C29H35N2O2.C27H29Br2N2O2.5BrH/c2*1-8-25-21-37(20-24-15-27(34(2,3)4)19-28(16-24)35(5,6)7)14-12-26(25)18-32(37)33(39)29-11-13-36-31-10-9-23(22-38)17-30(29)31;1-2-19-15-37(14-18-9-21(28(30,31)32)13-22(10-18)29(33,34)35)8-6-20(19)12-26(37)27(39)23-5-7-36-25-4-3-17(16-38)11-24(23)25;1-4-23-17-31(16-22-12-19(2)11-20(3)13-22)10-8-24(23)15-28(31)29(33)25-7-9-30-27-6-5-21(18-32)14-26(25)27;1-2-19-15-31(14-18-9-21(28)13-22(29)10-18)8-6-20(19)12-26(31)27(33)23-5-7-30-25-4-3-17(16-32)11-24(23)25;;;;;/h9-11,13,15-17,19,25-26,32-33,38-39H,8,12,14,18,20-22H2,1-7H3;8-11,13,15-17,19,25-26,32-33,38-39H,1,12,14,18,20-22H2,2-7H3;2-5,7,9-11,13,19-20,26-27,38-39H,1,6,8,12,14-16H2;4-7,9,11-14,23-24,28-29,32-33H,1,8,10,15-18H2,2-3H3;2-5,7,9-11,13,19-20,26-27,32-33H,1,6,8,12,14-16H2;5*1H/q5*+1;;;;;/p-5/t2*25?,26?,32-,33+,37?;19?,20?,26-,27+,37?;23?,24?,28-,29+,31?;19?,20?,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-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide?

(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide has a molecular weight of 3025.59 g/mol, XLogP of 16.47, 30 rotatable bonds, 10 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-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(hydroxymethyl)quinolin-4-yl]methanol;pentabromide is sourced from PubChem (CID 158981230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).