(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

C20H26N3O2+ — CID 134123129

About (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol (PubChem CID 134123129) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 134123129
• Molecular Formula: C20H26N3O2+
• Molecular Weight: 340.45 g/mol
• Exact Mass: 340.20
• IUPAC Name: (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(N)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C20H26N3O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,24H,1,7,9-10,12,21H2,2H3/q+1
• InChIKey: LUTYOFJKVGEUQO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 68.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.45
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol (CID 134123129) is (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(N)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is LUTYOFJKVGEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,24H,1,7,9-10,12,21H2,2H3/q+1.

What are the key properties of (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 340.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 134123129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).