2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium

C72H72N4+4 — CID 160532784

About 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium

2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium (PubChem CID 160532784) has the molecular formula C72H72N4+4 and a molecular weight of 999.43 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium
• PubChem CID: 160532784
• Molecular Formula: C72H72N4+4
• Molecular Weight: 999.43 g/mol
• Exact Mass: 998.61
• IUPAC Name: 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium
• SMILES: Cc1ccc(-c2ccc3ccccc3[n+]2C)c(C)c1.Cc1ccccc1-c1ccc2ccccc2[n+]1C.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3ccccc3c[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc3ccccc3c[n+]2C)c(C)c1
• InChI: InChI=1S/C19H20N.2C18H18N.C17H16N/c1-13-9-14(2)15(3)18(10-13)19-11-16-7-5-6-8-17(16)12-20(19)4;1-13-8-10-16(14(2)12-13)18-11-9-15-6-4-5-7-17(15)19(18)3;1-13-8-9-17(14(2)10-13)18-11-15-6-4-5-7-16(15)12-19(18)3;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2/h5-12H,1-4H3;2*4-12H,1-3H3;3-12H,1-2H3/q4*+1/i2D3;;1D3
• InChIKey: KZTFRFCLZZMSSF-KLIFJYRISA-N
• XLogP: 15.79
• TPSA: 15.52 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.43
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium?

The IUPAC name of 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium (CID 160532784) is 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium.

What is the SMILES notation for 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium?

The canonical SMILES for 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium is Cc1ccc(-c2ccc3ccccc3[n+]2C)c(C)c1.Cc1ccccc1-c1ccc2ccccc2[n+]1C.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3ccccc3c[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc3ccccc3c[n+]2C)c(C)c1.

What is the InChIKey of 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium?

The InChIKey is KZTFRFCLZZMSSF-KLIFJYRISA-N. The full InChI is InChI=1S/C19H20N.2C18H18N.C17H16N/c1-13-9-14(2)15(3)18(10-13)19-11-16-7-5-6-8-17(16)12-20(19)4;1-13-8-10-16(14(2)12-13)18-11-9-15-6-4-5-7-17(15)19(18)3;1-13-8-9-17(14(2)10-13)18-11-15-6-4-5-7-16(15)12-19(18)3;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2/h5-12H,1-4H3;2*4-12H,1-3H3;3-12H,1-2H3/q4*+1/i2D3;;1D3;.

What are the key properties of 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium?

2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium has a molecular weight of 999.43 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 160532784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).