[5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C29H31F4N2O2+ — CID 88900332

About [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol

[5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 88900332) has the molecular formula C29H31F4N2O2+ and a molecular weight of 515.57 g/mol. Its IUPAC name is [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 88900332
• Molecular Formula: C29H31F4N2O2+
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1CCC(C(O)c2ccnc3ccc(OC)cc23)[N+]2(Cc3c(F)c(F)c(C)c(F)c3F)CCC2C1
• InChI: InChI=1S/C29H31F4N2O2/c1-4-17-5-8-24(29(36)20-9-11-34-23-7-6-19(37-3)14-21(20)23)35(12-10-18(35)13-17)15-22-27(32)25(30)16(2)26(31)28(22)33/h4,6-7,9,11,14,17-18,24,29,36H,1,5,8,10,12-13,15H2,2-3H3/q+1
• InChIKey: CAZKKPOHHZTONQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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 [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 88900332) is [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1CCC(C(O)c2ccnc3ccc(OC)cc23)[N+]2(Cc3c(F)c(F)c(C)c(F)c3F)CCC2C1.

What is the InChIKey of [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is CAZKKPOHHZTONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N2O2/c1-4-17-5-8-24(29(36)20-9-11-34-23-7-6-19(37-3)14-21(20)23)35(12-10-18(35)13-17)15-22-27(32)25(30)16(2)26(31)28(22)33/h4,6-7,9,11,14,17-18,24,29,36H,1,5,8,10,12-13,15H2,2-3H3/q+1.

What are the key properties of [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

[5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 515.57 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethenyl-1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 88900332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).