4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C178H195F3N10O9 — CID 158912775

About 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 158912775) has the molecular formula C178H195F3N10O9 and a molecular weight of 2675.57 g/mol. Its IUPAC name is 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 158912775
• Molecular Formula: C178H195F3N10O9
• Molecular Weight: 2675.57 g/mol
• Exact Mass: 2673.51
• IUPAC Name: 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](OCc1ccccc1)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccc(OC)cc3)CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cccc(C(F)(F)F)c3)CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.CCC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.CCC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](OCc1ccccc1)c1ccnc2ccccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/C41H41N2O.C41H39N2O.C35H37N2O2.C28H30F3N2O2.C28H33N2O3.5CH3/c2*1-2-30-26-43(27-38-34-16-8-6-14-32(34)24-33-15-7-9-17-35(33)38)23-21-31(30)25-40(43)41(44-28-29-12-4-3-5-13-29)37-20-22-42-39-19-11-10-18-36(37)39;1-3-23-21-37(22-32-28-10-6-4-8-25(28)18-26-9-5-7-11-29(26)32)17-15-24(23)19-34(37)35(38)30-14-16-36-33-13-12-27(39-2)20-31(30)33;1-3-19-17-33(16-18-5-4-6-21(13-18)28(29,30)31)12-10-20(19)14-26(33)27(34)23-9-11-32-25-8-7-22(35-2)15-24(23)25;1-4-20-18-30(17-19-5-7-22(32-2)8-6-19)14-12-21(20)15-27(30)28(31)24-11-13-29-26-10-9-23(33-3)16-25(24)26;;;;;/h3-20,22,24,30-31,40-41H,2,21,23,25-28H2,1H3;2-20,22,24,30-31,40-41H,1,21,23,25-28H2;4-14,16,18,20,23-24,34-35,38H,3,15,17,19,21-22H2,1-2H3;3-9,11,13,15,19-20,26-27,34H,1,10,12,14,16-17H2,2H3;4-11,13,16,20-21,27-28,31H,1,12,14-15,17-18H2,2-3H3;5*1H3/q5*+1;5*-1/t2*30?,31?,40?,41-,43?;23?,24?,34?,35-,37?;19?,20?,26?,27-,33?;20?,21?,27?,28-,30?;;;;;/m00000...../s1
• InChIKey: JGVXUCPGCUWHCH-LWLOKRPVSA-N
• XLogP: 39.52
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.57
LogP ≤ 5	39.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 158912775) is 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](OCc1ccccc1)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccc(OC)cc3)CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cccc(C(F)(F)F)c3)CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.CCC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.CCC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](OCc1ccccc1)c1ccnc2ccccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].

What is the InChIKey of 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is JGVXUCPGCUWHCH-LWLOKRPVSA-N. The full InChI is InChI=1S/C41H41N2O.C41H39N2O.C35H37N2O2.C28H30F3N2O2.C28H33N2O3.5CH3/c2*1-2-30-26-43(27-38-34-16-8-6-14-32(34)24-33-15-7-9-17-35(33)38)23-21-31(30)25-40(43)41(44-28-29-12-4-3-5-13-29)37-20-22-42-39-19-11-10-18-36(37)39;1-3-23-21-37(22-32-28-10-6-4-8-25(28)18-26-9-5-7-11-29(26)32)17-15-24(23)19-34(37)35(38)30-14-16-36-33-13-12-27(39-2)20-31(30)33;1-3-19-17-33(16-18-5-4-6-21(13-18)28(29,30)31)12-10-20(19)14-26(33)27(34)23-9-11-32-25-8-7-22(35-2)15-24(23)25;1-4-20-18-30(17-19-5-7-22(32-2)8-6-19)14-12-21(20)15-27(30)28(31)24-11-13-29-26-10-9-23(33-3)16-25(24)26;;;;;/h3-20,22,24,30-31,40-41H,2,21,23,25-28H2,1H3;2-20,22,24,30-31,40-41H,1,21,23,25-28H2;4-14,16,18,20,23-24,34-35,38H,3,15,17,19,21-22H2,1-2H3;3-9,11,13,15,19-20,26-27,34H,1,10,12,14,16-17H2,2H3;4-11,13,16,20-21,27-28,31H,1,12,14-15,17-18H2,2-3H3;5*1H3/q5*+1;5*-1/t2*30?,31?,40?,41-,43?;23?,24?,34?,35-,37?;19?,20?,26?,27-,33?;20?,21?,27?,28-,30?;;;;;/m00000...../s1.

What are the key properties of 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 2675.57 g/mol, XLogP of 39.52, 35 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[(S)-[1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline;carbanide;(S)-[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 158912775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).