[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride

C33H33ClN2O2 — CID 11466628

About [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride

[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride (PubChem CID 11466628) has the molecular formula C33H33ClN2O2 and a molecular weight of 525.09 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride.

Molecular Properties

• Compound Name: [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride
• PubChem CID: 11466628
• Molecular Formula: C33H33ClN2O2
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.22
• IUPAC Name: [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride
• SMILES: C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc12.[Cl-]
• InChI: InChI=1S/C33H33N2O2.ClH/c1-2-25-23-35(22-24-11-5-3-6-12-24)20-18-27(25)21-31(35)32(37-33(36)26-13-7-4-8-14-26)29-17-19-34-30-16-10-9-15-28(29)30;/h2-17,19,25,27,31-32H,1,18,20-23H2;1H/q+1;/p-1/t25-,27-,31-,32+,35?;/m0./s1
• InChIKey: PPWDRJOTXZGBQS-ZQQWPMRGSA-M
• XLogP: 3.75
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride?

The IUPAC name of [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride (CID 11466628) is [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride.

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

The canonical SMILES for [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride is C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc12.[Cl-].

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

The InChIKey is PPWDRJOTXZGBQS-ZQQWPMRGSA-M. The full InChI is InChI=1S/C33H33N2O2.ClH/c1-2-25-23-35(22-24-11-5-3-6-12-24)20-18-27(25)21-31(35)32(37-33(36)26-13-7-4-8-14-26)29-17-19-34-30-16-10-9-15-28(29)30;/h2-17,19,25,27,31-32H,1,18,20-23H2;1H/q+1;/p-1/t25-,27-,31-,32+,35?;/m0./s1.

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

[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride has a molecular weight of 525.09 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate chloride is sourced from PubChem (CID 11466628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).