(R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C33H35N2O4S+ — CID 101250428

About (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 101250428) has the molecular formula C33H35N2O4S+ and a molecular weight of 555.72 g/mol. Its IUPAC name is (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 101250428
• Molecular Formula: C33H35N2O4S+
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.23
• IUPAC Name: (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=C[C@H]1C[N@+]2(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C33H35N2O4S/c1-3-24-22-35(21-23-9-12-28(13-10-23)40(37,38)27-7-5-4-6-8-27)18-16-25(24)19-32(35)33(36)29-15-17-34-31-14-11-26(39-2)20-30(29)31/h3-15,17,20,24-25,32-33,36H,1,16,18-19,21-22H2,2H3/q+1/t24-,25-,32+,33+,35+/m0/s1
• InChIKey: ZLOVMISTPNEQNY-FFLLKLSISA-N
• XLogP: 5.72
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 101250428) is (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

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

The canonical SMILES for (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1C[N@+]2(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is ZLOVMISTPNEQNY-FFLLKLSISA-N. The full InChI is InChI=1S/C33H35N2O4S/c1-3-24-22-35(21-23-9-12-28(13-10-23)40(37,38)27-7-5-4-6-8-27)18-16-25(24)19-32(35)33(36)29-15-17-34-31-14-11-26(39-2)20-30(29)31/h3-15,17,20,24-25,32-33,36H,1,16,18-19,21-22H2,2H3/q+1/t24-,25-,32+,33+,35+/m0/s1.

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

(R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 555.72 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2R,4S,5R)-1-[[4-(benzenesulfonyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 101250428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).