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

C31H35N2+ — CID 160732230

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

1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium (PubChem CID 160732230) has the molecular formula C31H35N2+ and a molecular weight of 447.71 g/mol. Its IUPAC name is 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

• Compound Name: 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
• PubChem CID: 160732230
• Molecular Formula: C31H35N2+
• Molecular Weight: 447.71 g/mol
• Exact Mass: 447.35
• IUPAC Name: 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)c3n([n+]2C)-c2c(C)cccc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C3(C)C([2H])([2H])[2H])c1
• 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/i1D3,4D3,5D3,6D3
• InChIKey: ANYKYEXEZLKRJI-GNJMQETQSA-N
• XLogP: 7.13
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.71
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 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?

The IUPAC name of 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium (CID 160732230) is 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium.

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

The canonical SMILES for 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium is [2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)c3n([n+]2C)-c2c(C)cccc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C3(C)C([2H])([2H])[2H])c1.

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

The InChIKey is ANYKYEXEZLKRJI-GNJMQETQSA-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/i1D3,4D3,5D3,6D3.

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

1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 447.71 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 160732230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).