2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium

C104H134N15+5 — CID 158767026

About 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium

2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium (PubChem CID 158767026) has the molecular formula C104H134N15+5 and a molecular weight of 1642.61 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
• PubChem CID: 158767026
• Molecular Formula: C104H134N15+5
• Molecular Weight: 1642.61 g/mol
• Exact Mass: 1641.39
• IUPAC Name: 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
• SMILES: [2H]C([2H])([2H])C1(C)c2nc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2nc(-c3ccccc3)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2nc(C)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2nc(C)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C3(C)C([2H])([2H])[2H])c1
• InChI: InChI=1S/2C24H30N3.C22H26N3.2C17H24N3/c2*1-15-12-16(2)14-18(13-15)21-25-22-24(6,7)23(4,5)19-11-9-10-17(3)20(19)27(22)26(21)8;1-15-11-10-14-17-18(15)25-20(22(4,5)21(17,2)3)23-19(24(25)6)16-12-8-7-9-13-16;2*1-11-9-8-10-13-14(11)20-15(18-12(2)19(20)7)17(5,6)16(13,3)4/h2*9-14H,1-8H3;7-14H,1-6H3;2*8-10H,1-7H3/q5*+1/i1D3,4D3,5D3,6D3;4D3,5D3,6D3;2D3,3D3,4D3;2*3D3,4D3,5D3
• InChIKey: DKEHSXBUVWUHKT-AVJMTEAGSA-N
• XLogP: 19.72
• TPSA: 108.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1642.61
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium?

The IUPAC name of 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium (CID 158767026) is 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium.

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

The canonical SMILES for 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium is [2H]C([2H])([2H])C1(C)c2nc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2nc(-c3ccccc3)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2nc(C)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2nc(C)[n+](C)n2-c2c(C)cccc2C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(C)cc(-c2nc3n([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 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium?

The InChIKey is DKEHSXBUVWUHKT-AVJMTEAGSA-N. The full InChI is InChI=1S/2C24H30N3.C22H26N3.2C17H24N3/c2*1-15-12-16(2)14-18(13-15)21-25-22-24(6,7)23(4,5)19-11-9-10-17(3)20(19)27(22)26(21)8;1-15-11-10-14-17-18(15)25-20(22(4,5)21(17,2)3)23-19(24(25)6)16-12-8-7-9-13-16;2*1-11-9-8-10-13-14(11)20-15(18-12(2)19(20)7)17(5,6)16(13,3)4/h2*9-14H,1-8H3;7-14H,1-6H3;2*8-10H,1-7H3/q5*+1/i1D3,4D3,5D3,6D3;4D3,5D3,6D3;2D3,3D3,4D3;2*3D3,4D3,5D3.

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

2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium has a molecular weight of 1642.61 g/mol, XLogP of 19.72, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 158767026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).