3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium

C19H20N+ — CID 167346748

IUPAC3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
SMILES[2H]c1cc2ccccc2c(-c2cc(C([2H])([2H])[2H])cc(C([2H])([2H])[2H])c2C)[n+]1C
InChIInChI=1S/C19H20N/c1-13-11-14(2)15(3)18(12-13)19-17-8-6-5-7-16(17)9-10-20(19)4/h5-12H,1-4H3/q+1/i1D3,2D3,10D
InChIKeyRBWNYZJIDOVWCW-SVMCCORHSA-N
MW269.42 g/mol
LogP4.26
Rot. Bonds3

About 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium

3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium (PubChem CID 167346748) has the molecular formula C19H20N+ and a molecular weight of 269.42 g/mol. Its IUPAC name is 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
PubChem CID167346748
Molecular FormulaC19H20N+
Molecular Weight269.42 g/mol
Exact Mass269.20
IUPAC Name3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
SMILES[2H]c1cc2ccccc2c(-c2cc(C([2H])([2H])[2H])cc(C([2H])([2H])[2H])c2C)[n+]1C
InChIInChI=1S/C19H20N/c1-13-11-14(2)15(3)18(12-13)19-17-8-6-5-7-16(17)9-10-20(19)4/h5-12H,1-4H3/q+1/i1D3,2D3,10D
InChIKeyRBWNYZJIDOVWCW-SVMCCORHSA-N
XLogP4.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 54.26
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-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639104
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739
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
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
CID 157391331
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639306
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
CID 158210706

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
The IUPAC name of 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium (CID 167346748) is 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium is [2H]c1cc2ccccc2c(-c2cc(C([2H])([2H])[2H])cc(C([2H])([2H])[2H])c2C)[n+]1C.
What is the InChIKey of 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
The InChIKey is RBWNYZJIDOVWCW-SVMCCORHSA-N. The full InChI is InChI=1S/C19H20N/c1-13-11-14(2)15(3)18(12-13)19-17-8-6-5-7-16(17)9-10-20(19)4/h5-12H,1-4H3/q+1/i1D3,2D3,10D.
What are the key properties of 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium has a molecular weight of 269.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 167346748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).