(R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C35H35N2O2+ — CID 101169288

About (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 101169288) has the molecular formula C35H35N2O2+ and a molecular weight of 515.68 g/mol. Its IUPAC name is (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 101169288
• Molecular Formula: C35H35N2O2+
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.27
• IUPAC Name: (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C35H35N2O2/c1-3-23-21-37(22-32-28-10-6-4-8-25(28)18-26-9-5-7-11-29(26)32)17-15-24(23)19-34(37)35(38)30-14-16-36-33-13-12-27(39-2)20-31(30)33/h3-14,16,18,20,23-24,34-35,38H,1,15,17,19,21-22H2,2H3/q+1/t23?,24-,34-,35+,37?/m0/s1
• InChIKey: FSWPFXMZMGTSHB-BTYOZLLJSA-N
• XLogP: 7.19
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 101169288) is (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is FSWPFXMZMGTSHB-BTYOZLLJSA-N. The full InChI is InChI=1S/C35H35N2O2/c1-3-23-21-37(22-32-28-10-6-4-8-25(28)18-26-9-5-7-11-29(26)32)17-15-24(23)19-34(37)35(38)30-14-16-36-33-13-12-27(39-2)20-31(30)33/h3-14,16,18,20,23-24,34-35,38H,1,15,17,19,21-22H2,2H3/q+1/t23?,24-,34-,35+,37?/m0/s1.

What are the key properties of (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

(R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 515.68 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 101169288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).