About [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride
[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride (PubChem CID 135084809) has the molecular formula C33H33ClN2O2
and a molecular weight of 525.09 g/mol. Its IUPAC name is [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride.
Molecular Properties
| Compound Name | [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride |
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| PubChem CID | 135084809 |
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| Molecular Formula | C33H33ClN2O2 |
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| Molecular Weight | 525.09 g/mol |
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| Exact Mass | 524.22 |
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| IUPAC Name | [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride |
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| SMILES | C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc12.[Cl-] |
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| 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?;/m1./s1 |
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| InChIKey | PPWDRJOTXZGBQS-CQAKRNMOSA-M |
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| XLogP | 3.75 |
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| TPSA | 39.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride?
The IUPAC name of [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride (CID 135084809) is [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride.
What is the SMILES notation for [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride?
The canonical SMILES for [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride is C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc12.[Cl-].
What is the InChIKey of [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride?
The InChIKey is PPWDRJOTXZGBQS-CQAKRNMOSA-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?;/m1./s1.
What are the key properties of [(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride?
[(R)-(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)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] benzoate chloride is sourced from PubChem (CID 135084809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).