bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride

C40H51ClN4O8S — CID 69358623

About bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride

bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride (PubChem CID 69358623) has the molecular formula C40H51ClN4O8S and a molecular weight of 783.39 g/mol. Its IUPAC name is bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride.

Molecular Properties

• Compound Name: bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride
• PubChem CID: 69358623
• Molecular Formula: C40H51ClN4O8S
• Molecular Weight: 783.39 g/mol
• Exact Mass: 782.31
• IUPAC Name: bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.O=S(=O)(O)O
• InChI: InChI=1S/2C20H24N2O2.ClH.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;(H2,1,2,3,4)/t2*13-,14-,19-,20+;;/m00../s1
• InChIKey: YKQCAQYNFSBNBP-AMXCKVRDSA-N
• XLogP: 6.12
• TPSA: 165.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.39
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride?

The IUPAC name of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride (CID 69358623) is bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride.

What is the SMILES notation for bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride?

The canonical SMILES for bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.O=S(=O)(O)O.

What is the InChIKey of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride?

The InChIKey is YKQCAQYNFSBNBP-AMXCKVRDSA-N. The full InChI is InChI=1S/2C20H24N2O2.ClH.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;(H2,1,2,3,4)/t2*13-,14-,19-,20+;;/m00../s1.

What are the key properties of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride?

bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride has a molecular weight of 783.39 g/mol, XLogP of 6.12, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride is sourced from PubChem (CID 69358623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).