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

C87H110N12+4 — CID 159083187

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

2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium (PubChem CID 159083187) has the molecular formula C87H110N12+4 and a molecular weight of 1354.10 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
• PubChem CID: 159083187
• Molecular Formula: C87H110N12+4
• Molecular Weight: 1354.10 g/mol
• Exact Mass: 1353.08
• IUPAC Name: 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
• SMILES: CCC1(C)c2nc[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cccc(C)c2-n2c(nc(-c3cc(C)cc(C)c3)[n+]2C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2cccc(C)c2-n2c(nc(-c3ccccc3)[n+]2C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C)(C([2H])([2H])[2H])C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
• InChI: InChI=1S/2C24H30N3.C22H26N3.C17H24N3/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;1-7-17(5)15-18-11-19(6)20(15)14-12(2)9-8-10-13(14)16(17,3)4/h2*9-14H,1-8H3;7-14H,1-6H3;8-11H,7H2,1-6H3/q4*+1/i1D3,4D3,6D3,7D3;4D3,6D3,7D3;2D3,4D3,5D3
• InChIKey: LBUWGKRNUXFZFR-VKBWUMAHSA-N
• XLogP: 16.92
• TPSA: 86.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1354.10
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium (CID 159083187) is 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium.

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

The canonical SMILES for 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium is CCC1(C)c2nc[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cccc(C)c2-n2c(nc(-c3cc(C)cc(C)c3)[n+]2C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1(C)c2cccc(C)c2-n2c(nc(-c3ccccc3)[n+]2C)C1(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C)(C([2H])([2H])[2H])C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.

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

The InChIKey is LBUWGKRNUXFZFR-VKBWUMAHSA-N. The full InChI is InChI=1S/2C24H30N3.C22H26N3.C17H24N3/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;1-7-17(5)15-18-11-19(6)20(15)14-12(2)9-8-10-13(14)16(17,3)4/h2*9-14H,1-8H3;7-14H,1-6H3;8-11H,7H2,1-6H3/q4*+1/i1D3,4D3,6D3,7D3;4D3,6D3,7D3;2D3,4D3,5D3;.

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

2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium has a molecular weight of 1354.10 g/mol, XLogP of 16.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 159083187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).