4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide

C55H48BrClN4O2 — CID 146344824

About 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide (PubChem CID 146344824) has the molecular formula C55H48BrClN4O2 and a molecular weight of 912.37 g/mol. Its IUPAC name is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide.

Molecular Properties

• Compound Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide
• PubChem CID: 146344824
• Molecular Formula: C55H48BrClN4O2
• Molecular Weight: 912.37 g/mol
• Exact Mass: 910.26
• IUPAC Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide
• SMILES: C=C[C@H]1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CC[C@H]1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C55H48ClN4O2.BrH/c1-3-38-36-60(35-37-32-46(39-18-8-4-9-19-39)51(61-2)47(33-37)40-20-10-5-11-21-40)31-29-43(38)34-49(60)52(45-28-30-57-48-27-17-16-26-44(45)48)62-55-50(41-22-12-6-13-23-41)53(56)58-54(59-55)42-24-14-7-15-25-42;/h3-28,30,32-33,38,43,49,52H,1,29,31,34-36H2,2H3;1H/q+1;/p-1/t38-,43-,49+,52-,60?;/m0./s1
• InChIKey: GHDTWYAEYVYEIA-XLXDAZGFSA-M
• XLogP: 10.09
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.37
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide?

The IUPAC name of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide (CID 146344824) is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide.

What is the SMILES notation for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide?

The canonical SMILES for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide is C=C[C@H]1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CC[C@H]1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12.[Br-].

What is the InChIKey of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide?

The InChIKey is GHDTWYAEYVYEIA-XLXDAZGFSA-M. The full InChI is InChI=1S/C55H48ClN4O2.BrH/c1-3-38-36-60(35-37-32-46(39-18-8-4-9-19-39)51(61-2)47(33-37)40-20-10-5-11-21-40)31-29-43(38)34-49(60)52(45-28-30-57-48-27-17-16-26-44(45)48)62-55-50(41-22-12-6-13-23-41)53(56)58-54(59-55)42-24-14-7-15-25-42;/h3-28,30,32-33,38,43,49,52H,1,29,31,34-36H2,2H3;1H/q+1;/p-1/t38-,43-,49+,52-,60?;/m0./s1.

What are the key properties of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide?

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide has a molecular weight of 912.37 g/mol, XLogP of 10.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2R,4S,5R)-5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline bromide is sourced from PubChem (CID 146344824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).