(R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

C34H33BrN2O — CID 22833716

About (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

(R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 22833716) has the molecular formula C34H33BrN2O and a molecular weight of 565.56 g/mol. Its IUPAC name is (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 22833716
• Molecular Formula: C34H33BrN2O
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.18
• IUPAC Name: (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1C[C@@H]2[C@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C34H33N2O.BrH/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;1H/q+1;/p-1/t23?,24?,33-,34-,36?;/m1./s1
• InChIKey: SAWDNLRFSKEQGG-ZITCXNCPSA-M
• XLogP: 4.19
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.19
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'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The IUPAC name of (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 22833716) is (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

What is the SMILES notation for (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The canonical SMILES for (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1C[C@@H]2[C@H](O)c1ccnc2ccccc12.[Br-].

What is the InChIKey of (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The InChIKey is SAWDNLRFSKEQGG-ZITCXNCPSA-M. The full InChI is InChI=1S/C34H33N2O.BrH/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;1H/q+1;/p-1/t23?,24?,33-,34-,36?;/m1./s1.

What are the key properties of (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

(R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 565.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 22833716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).