[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C29H35N2O3+ — CID 88900304

About [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol

[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 88900304) has the molecular formula C29H35N2O3+ and a molecular weight of 459.61 g/mol. Its IUPAC name is [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 88900304
• Molecular Formula: C29H35N2O3+
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.26
• IUPAC Name: [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1CCC(C(O)c2ccnc3ccc(OC)cc23)[N+]2(Cc3ccc(OC)cc3)CCC2C1
• InChI: InChI=1S/C29H35N2O3/c1-4-20-7-12-28(29(32)25-13-15-30-27-11-10-24(34-3)18-26(25)27)31(16-14-22(31)17-20)19-21-5-8-23(33-2)9-6-21/h4-6,8-11,13,15,18,20,22,28-29,32H,1,7,12,14,16-17,19H2,2-3H3/q+1
• InChIKey: LGDXMELPBZOGGY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 88900304) is [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

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

The canonical SMILES for [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1CCC(C(O)c2ccnc3ccc(OC)cc23)[N+]2(Cc3ccc(OC)cc3)CCC2C1.

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

The InChIKey is LGDXMELPBZOGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N2O3/c1-4-20-7-12-28(29(32)25-13-15-30-27-11-10-24(34-3)18-26(25)27)31(16-14-22(31)17-20)19-21-5-8-23(33-2)9-6-21/h4-6,8-11,13,15,18,20,22,28-29,32H,1,7,12,14,16-17,19H2,2-3H3/q+1.

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

[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 459.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 88900304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).