1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium

C21H24N+ — CID 157391331

IUPAC1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c3ccc(C)cc3cc[n+]2C)c(C)c(C([2H])([2H])C)c1
InChIInChI=1S/C21H24N/c1-6-17-12-15(3)13-20(16(17)4)21-19-8-7-14(2)11-18(19)9-10-22(21)5/h7-13H,6H2,1-5H3/q+1/i3D3,6D2
InChIKeyILANZCPCYAMDEH-SBRIIUNQSA-N
MW295.46 g/mol
LogP4.82
Rot. Bonds3

About 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium

1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium (PubChem CID 157391331) has the molecular formula C21H24N+ and a molecular weight of 295.46 g/mol. Its IUPAC name is 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
PubChem CID157391331
Molecular FormulaC21H24N+
Molecular Weight295.46 g/mol
Exact Mass295.22
IUPAC Name1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c3ccc(C)cc3cc[n+]2C)c(C)c(C([2H])([2H])C)c1
InChIInChI=1S/C21H24N/c1-6-17-12-15(3)13-20(16(17)4)21-19-8-7-14(2)11-18(19)9-10-22(21)5/h7-13H,6H2,1-5H3/q+1/i3D3,6D2
InChIKeyILANZCPCYAMDEH-SBRIIUNQSA-N
XLogP4.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 54.82
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

6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
CID 158210706
6-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639104
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,5-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,7-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 159891577
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638438

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium?
The IUPAC name of 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium (CID 157391331) is 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium is [2H]C([2H])([2H])c1cc(-c2c3ccc(C)cc3cc[n+]2C)c(C)c(C([2H])([2H])C)c1.
What is the InChIKey of 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium?
The InChIKey is ILANZCPCYAMDEH-SBRIIUNQSA-N. The full InChI is InChI=1S/C21H24N/c1-6-17-12-15(3)13-20(16(17)4)21-19-8-7-14(2)11-18(19)9-10-22(21)5/h7-13H,6H2,1-5H3/q+1/i3D3,6D2.
What are the key properties of 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium?
1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium has a molecular weight of 295.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium is sourced from PubChem (CID 157391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).