2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium

C23H28N+ — CID 159255688

IUPAC2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2ccc3ccc(CC(C)C)cc3[n+]2C)c1C
InChIInChI=1S/C23H28N/c1-15(2)11-19-7-8-20-9-10-22(24(6)23(20)14-19)21-13-16(3)12-17(4)18(21)5/h7-10,12-15H,11H2,1-6H3/q+1/i4D3
InChIKeyAMVWSVUCRYPRMW-GKOSEXJESA-N
MW321.50 g/mol
LogP5.46
Rot. Bonds4

About 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium

2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium (PubChem CID 159255688) has the molecular formula C23H28N+ and a molecular weight of 321.50 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
PubChem CID159255688
Molecular FormulaC23H28N+
Molecular Weight321.50 g/mol
Exact Mass321.24
IUPAC Name2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)cc(-c2ccc3ccc(CC(C)C)cc3[n+]2C)c1C
InChIInChI=1S/C23H28N/c1-15(2)11-19-7-8-20-9-10-22(24(6)23(20)14-19)21-13-16(3)12-17(4)18(21)5/h7-10,12-15H,11H2,1-6H3/q+1/i4D3
InChIKeyAMVWSVUCRYPRMW-GKOSEXJESA-N
XLogP5.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium
CID 123976540
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
CID 157284589
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
CID 159416802
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)-1,8-naphthyridin-1-ium;1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium;1-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)-1,8-naphthyridin-1-ium;1-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium
CID 159004040
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
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
1,2,3-trimethyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 123682313
6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158373189
7,9,9-trimethyl-8-[1-methyl-7-(2-methylpropyl)quinolin-1-ium-2-yl]indeno[2,1-b]pyridine
CID 123868813
2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
CID 140920841

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium?
The IUPAC name of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium (CID 159255688) is 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium.
What is the SMILES notation for 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium?
The canonical SMILES for 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium is [2H]C([2H])([2H])c1cc(C)cc(-c2ccc3ccc(CC(C)C)cc3[n+]2C)c1C.
What is the InChIKey of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium?
The InChIKey is AMVWSVUCRYPRMW-GKOSEXJESA-N. The full InChI is InChI=1S/C23H28N/c1-15(2)11-19-7-8-20-9-10-22(24(6)23(20)14-19)21-13-16(3)12-17(4)18(21)5/h7-10,12-15H,11H2,1-6H3/q+1/i4D3.
What are the key properties of 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium?
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium has a molecular weight of 321.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium is sourced from PubChem (CID 159255688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).