About (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 12024309) has the molecular formula C34H33N2O+
and a molecular weight of 485.65 g/mol. Its IUPAC name is (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
Molecular Properties
| Compound Name | (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
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| PubChem CID | 12024309 |
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| Molecular Formula | C34H33N2O+ |
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| Molecular Weight | 485.65 g/mol |
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| Exact Mass | 485.26 |
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| IUPAC Name | (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
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| SMILES | C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H](O)c1ccnc2ccccc12 |
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| InChI | InChI=1S/C34H33N2O/c1-2-23-21-36(22-31-27-11-5-3-9-25(27)19-26-10-4-6-12-28(26)31)18-16-24(23)20-33(36)34(37)30-15-17-35-32-14-8-7-13-29(30)32/h2-15,17,19,23-24,33-34,37H,1,16,18,20-22H2/q+1/t23?,24?,33?,34-,36?/m1/s1 |
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| InChIKey | IHTMWCSSFCOBDV-VUZREMDNSA-N |
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| XLogP | 7.19 |
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| TPSA | 33.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.65 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 12024309) is (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H](O)c1ccnc2ccccc12.
What is the InChIKey of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The InChIKey is IHTMWCSSFCOBDV-VUZREMDNSA-N. The full InChI is InChI=1S/C34H33N2O/c1-2-23-21-36(22-31-27-11-5-3-9-25(27)19-26-10-4-6-12-28(26)31)18-16-24(23)20-33(36)34(37)30-15-17-35-32-14-8-7-13-29(30)32/h2-15,17,19,23-24,33-34,37H,1,16,18,20-22H2/q+1/t23?,24?,33?,34-,36?/m1/s1.
What are the key properties of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 485.65 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 12024309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).