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

C34H33N2O+ — CID 124935754

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

(R)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 124935754) has the molecular formula C34H33N2O+ and a molecular weight of 485.65 g/mol. Its IUPAC name is (R)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 124935754
• Molecular Formula: C34H33N2O+
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.26
• IUPAC Name: (R)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12
• 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
• InChIKey: IHTMWCSSFCOBDV-WUKSQBMSSA-N
• XLogP: 7.19
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

Frequently Asked Questions

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

The IUPAC name of (R)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 124935754) is (R)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

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

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

The InChIKey is IHTMWCSSFCOBDV-WUKSQBMSSA-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)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

(R)-[(1S,2R,4S,5S)-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)-[(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 124935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).