4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

C33H35N2O+ — CID 22865333

About 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (PubChem CID 22865333) has the molecular formula C33H35N2O+ and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• PubChem CID: 22865333
• Molecular Formula: C33H35N2O+
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.27
• IUPAC Name: 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• SMILES: C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C33H35N2O/c1-2-27-23-35(22-25-11-5-3-6-12-25)20-18-28(27)21-32(35)33(36-24-26-13-7-4-8-14-26)30-17-19-34-31-16-10-9-15-29(30)31/h2-17,19,27-28,32-33H,1,18,20-24H2/q+1/t27-,28-,32-,33+,35?/m0/s1
• InChIKey: MHRQKGQOJACTNN-RGIDCAIDSA-N
• XLogP: 7.10
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (CID 22865333) is 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The canonical SMILES for 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The InChIKey is MHRQKGQOJACTNN-RGIDCAIDSA-N. The full InChI is InChI=1S/C33H35N2O/c1-2-27-23-35(22-25-11-5-3-6-12-25)20-18-28(27)21-32(35)33(36-24-26-13-7-4-8-14-26)30-17-19-34-31-16-10-9-15-29(30)31/h2-17,19,27-28,32-33H,1,18,20-24H2/q+1/t27-,28-,32-,33+,35?/m0/s1.

What are the key properties of 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline has a molecular weight of 475.66 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is sourced from PubChem (CID 22865333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).