5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium

C18H22N+ — CID 140737126

IUPAC5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)C([2H])([2H])CCC3([2H])[2H])c(C)c1
InChIInChI=1S/C18H22N/c1-13-8-9-16(14(2)12-13)18-17-7-5-4-6-15(17)10-11-19(18)3/h8-12H,4-7H2,1-3H3/q+1/i1D3,6D2,7D2
InChIKeyALXXIVGBZKPEHH-DDROHRSCSA-N
MW259.42 g/mol
LogP3.67
Rot. Bonds2

About 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium

5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium (PubChem CID 140737126) has the molecular formula C18H22N+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
PubChem CID140737126
Molecular FormulaC18H22N+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)C([2H])([2H])CCC3([2H])[2H])c(C)c1
InChIInChI=1S/C18H22N/c1-13-8-9-16(14(2)12-13)18-17-7-5-4-6-15(17)10-11-19(18)3/h8-12H,4-7H2,1-3H3/q+1/i1D3,6D2,7D2
InChIKeyALXXIVGBZKPEHH-DDROHRSCSA-N
XLogP3.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.67
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

5,5-dideuterio-2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydrocyclopenta[c]pyridin-2-ium;4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;5,5,7,7-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
CID 159156810
5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium
CID 161363850
trimethyl-[1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-4-yl]germane
CID 166010836
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 158754287
6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
CID 140944399
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 176617904
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
[5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylgermane
CID 166010912
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)
CID 162081982
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?
The IUPAC name of 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium (CID 140737126) is 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium.
What is the SMILES notation for 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?
The canonical SMILES for 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium is [2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)C([2H])([2H])CCC3([2H])[2H])c(C)c1.
What is the InChIKey of 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?
The InChIKey is ALXXIVGBZKPEHH-DDROHRSCSA-N. The full InChI is InChI=1S/C18H22N/c1-13-8-9-16(14(2)12-13)18-17-7-5-4-6-15(17)10-11-19(18)3/h8-12H,4-7H2,1-3H3/q+1/i1D3,6D2,7D2.
What are the key properties of 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium?
5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium has a molecular weight of 259.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium is sourced from PubChem (CID 140737126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).