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

C56H50ClN4O2+ — CID 153077345

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

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline (PubChem CID 153077345) has the molecular formula C56H50ClN4O2+ and a molecular weight of 846.50 g/mol. Its IUPAC name is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline.

Molecular Properties

• Compound Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline
• PubChem CID: 153077345
• Molecular Formula: C56H50ClN4O2+
• Molecular Weight: 846.50 g/mol
• Exact Mass: 845.36
• IUPAC Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline
• SMILES: C=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(C)cc12
• InChI: InChI=1S/C56H50ClN4O2/c1-4-39-36-61(35-38-32-46(40-17-9-5-10-18-40)52(62-3)47(33-38)41-19-11-6-12-20-41)30-28-44(39)34-50(61)53(45-27-29-58-49-26-25-37(2)31-48(45)49)63-56-51(42-21-13-7-14-22-42)54(57)59-55(60-56)43-23-15-8-16-24-43/h4-27,29,31-33,39,44,50,53H,1,28,30,34-36H2,2-3H3/q+1/t39?,44?,50?,53-,61?/m0/s1
• InChIKey: VMOPVVWRIATORR-VUKSBANGSA-N
• XLogP: 13.39
• 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	846.50
LogP ≤ 5	13.39
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-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline?

The IUPAC name of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline (CID 153077345) is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline.

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

The canonical SMILES for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline is C=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OC)c(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccc(C)cc12.

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

The InChIKey is VMOPVVWRIATORR-VUKSBANGSA-N. The full InChI is InChI=1S/C56H50ClN4O2/c1-4-39-36-61(35-38-32-46(40-17-9-5-10-18-40)52(62-3)47(33-38)41-19-11-6-12-20-41)30-28-44(39)34-50(61)53(45-27-29-58-49-26-25-37(2)31-48(45)49)63-56-51(42-21-13-7-14-22-42)54(57)59-55(60-56)43-23-15-8-16-24-43/h4-27,29,31-33,39,44,50,53H,1,28,30,34-36H2,2-3H3/q+1/t39?,44?,50?,53-,61?/m0/s1.

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

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline has a molecular weight of 846.50 g/mol, XLogP of 13.39, 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-[5-ethenyl-1-[(4-methoxy-3,5-diphenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methylquinoline is sourced from PubChem (CID 153077345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).