[1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C32H33N2O+ — CID 102231355

About [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

[1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 102231355) has the molecular formula C32H33N2O+ and a molecular weight of 461.63 g/mol. Its IUPAC name is [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 102231355
• Molecular Formula: C32H33N2O+
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.26
• IUPAC Name: [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: OC(c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccccc1)CC2/C=C/c1ccccc1
• InChI: InChI=1S/C32H33N2O/c35-32(29-17-19-33-30-14-8-7-13-28(29)30)31-21-26-18-20-34(31,22-25-11-5-2-6-12-25)23-27(26)16-15-24-9-3-1-4-10-24/h1-17,19,26-27,31-32,35H,18,20-23H2/q+1/b16-15+
• InChIKey: DBRDUFQUEFFRKA-FOCLMDBBSA-N
• XLogP: 6.41
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 102231355) is [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The canonical SMILES for [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is OC(c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1ccccc1)CC2/C=C/c1ccccc1.

What is the InChIKey of [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The InChIKey is DBRDUFQUEFFRKA-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H33N2O/c35-32(29-17-19-33-30-14-8-7-13-28(29)30)31-21-26-18-20-34(31,22-25-11-5-2-6-12-25)23-27(26)16-15-24-9-3-1-4-10-24/h1-17,19,26-27,31-32,35H,18,20-23H2/q+1/b16-15+.

What are the key properties of [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

[1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 461.63 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-benzyl-5-[(E)-2-phenylethenyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 102231355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).