(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate

C34H38N2O4 — CID 71817206

About (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate

(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate (PubChem CID 71817206) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate
• PubChem CID: 71817206
• Molecular Formula: C34H38N2O4
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.28
• IUPAC Name: (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate
• SMILES: C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.COc1ccc([O-])cc1
• InChI: InChI=1S/C27H31N2O2.C7H8O2/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;1-9-7-4-2-6(8)3-5-7/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;2-5,8H,1H3/q+1;/p-1/t20-,21-,26-,27+,29?;/m0./s1
• InChIKey: VFFWWXULQJSCPC-UNGVVQABSA-M
• XLogP: 5.66
• TPSA: 74.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.66
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)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate?

The IUPAC name of (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate (CID 71817206) is (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate.

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

The canonical SMILES for (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate is C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.COc1ccc([O-])cc1.

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

The InChIKey is VFFWWXULQJSCPC-UNGVVQABSA-M. The full InChI is InChI=1S/C27H31N2O2.C7H8O2/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;1-9-7-4-2-6(8)3-5-7/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;2-5,8H,1H3/q+1;/p-1/t20-,21-,26-,27+,29?;/m0./s1.

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

(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate has a molecular weight of 538.69 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-methoxyphenolate is sourced from PubChem (CID 71817206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).