2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium

C31H35N2+ — CID 159338560

About 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium

2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium (PubChem CID 159338560) has the molecular formula C31H35N2+ and a molecular weight of 444.69 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
• PubChem CID: 159338560
• Molecular Formula: C31H35N2+
• Molecular Weight: 444.69 g/mol
• Exact Mass: 444.34
• IUPAC Name: 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
• SMILES: [2H]C([2H])([2H])C1(C)c2cccc(C)c2-n2c(c(-c3ccccc3)c(-c3cc(C)cc(C)c3)[n+]2C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C31H35N2/c1-20-17-21(2)19-24(18-20)28-26(23-14-10-9-11-15-23)29-31(6,7)30(4,5)25-16-12-13-22(3)27(25)33(29)32(28)8/h9-19H,1-8H3/q+1/i4D3,6D3,7D3
• InChIKey: ANYKYEXEZLKRJI-UYVZNCSISA-N
• XLogP: 7.13
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?

The IUPAC name of 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium (CID 159338560) is 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?

The canonical SMILES for 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium is [2H]C([2H])([2H])C1(C)c2cccc(C)c2-n2c(c(-c3ccccc3)c(-c3cc(C)cc(C)c3)[n+]2C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?

The InChIKey is ANYKYEXEZLKRJI-UYVZNCSISA-N. The full InChI is InChI=1S/C31H35N2/c1-20-17-21(2)19-24(18-20)28-26(23-14-10-9-11-15-23)29-31(6,7)30(4,5)25-16-12-13-22(3)27(25)33(29)32(28)8/h9-19H,1-8H3/q+1/i4D3,6D3,7D3.

What are the key properties of 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?

2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 444.69 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 159338560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).