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

C48H42ClN4O+ — CID 129255105

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

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline (PubChem CID 129255105) has the molecular formula C48H42ClN4O+ and a molecular weight of 726.34 g/mol. Its IUPAC name is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
• PubChem CID: 129255105
• Molecular Formula: C48H42ClN4O+
• Molecular Weight: 726.34 g/mol
• Exact Mass: 725.30
• IUPAC Name: 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
• SMILES: C=CC1C[N+]2(Cc3cccc(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C48H42ClN4O/c1-2-34-32-53(31-33-15-14-22-38(29-33)35-16-6-3-7-17-35)28-26-39(34)30-43(53)45(41-25-27-50-42-24-13-12-23-40(41)42)54-48-44(36-18-8-4-9-19-36)46(49)51-47(52-48)37-20-10-5-11-21-37/h2-25,27,29,34,39,43,45H,1,26,28,30-32H2/q+1/t34?,39?,43?,45-,53?/m0/s1
• InChIKey: RWCLCTXVUMFMOJ-RWVTVGAHSA-N
• XLogP: 11.41
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.34
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline?

The IUPAC name of 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline (CID 129255105) is 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

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

The canonical SMILES for 4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline is C=CC1C[N+]2(Cc3cccc(-c4ccccc4)c3)CCC1CC2[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12.

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

The InChIKey is RWCLCTXVUMFMOJ-RWVTVGAHSA-N. The full InChI is InChI=1S/C48H42ClN4O/c1-2-34-32-53(31-33-15-14-22-38(29-33)35-16-6-3-7-17-35)28-26-39(34)30-43(53)45(41-25-27-50-42-24-13-12-23-40(41)42)54-48-44(36-18-8-4-9-19-36)46(49)51-47(52-48)37-20-10-5-11-21-37/h2-25,27,29,34,39,43,45H,1,26,28,30-32H2/q+1/t34?,39?,43?,45-,53?/m0/s1.

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

4-[(S)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline has a molecular weight of 726.34 g/mol, XLogP of 11.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline is sourced from PubChem (CID 129255105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).