3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

C18H18N+ — CID 155638697

IUPAC3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILES[2H]c1cc2cc(C)ccc2c(-c2ccccc2C)[n+]1C
InChIInChI=1S/C18H18N/c1-13-8-9-17-15(12-13)10-11-19(3)18(17)16-7-5-4-6-14(16)2/h4-12H,1-3H3/q+1/i11D
InChIKeyBEGBGZCZNYOSQL-WORMITQPSA-N
MW249.36 g/mol
LogP3.95
Rot. Bonds1

About 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 155638697) has the molecular formula C18H18N+ and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
PubChem CID155638697
Molecular FormulaC18H18N+
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILES[2H]c1cc2cc(C)ccc2c(-c2ccccc2C)[n+]1C
InChIInChI=1S/C18H18N/c1-13-8-9-17-15(12-13)10-11-19(3)18(17)16-7-5-4-6-14(16)2/h4-12H,1-3H3/q+1/i11D
InChIKeyBEGBGZCZNYOSQL-WORMITQPSA-N
XLogP3.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.95
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

3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
[3-deuterio-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-trimethylsilane;[2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium-6-yl]-trimethylsilane;[2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium-6-yl]-trimethylsilane;[1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-trimethylsilane;2,3,6-trimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 160736200
3-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881406
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane
CID 155638218
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane;trimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]silane;trimethyl-[2-methyl-1-(2,3,4,5-tetramethylphenyl)isoquinolin-2-ium-6-yl]silane;trimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 161105923

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (CID 155638697) is 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is [2H]c1cc2cc(C)ccc2c(-c2ccccc2C)[n+]1C.
What is the InChIKey of 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is BEGBGZCZNYOSQL-WORMITQPSA-N. The full InChI is InChI=1S/C18H18N/c1-13-8-9-17-15(12-13)10-11-19(3)18(17)16-7-5-4-6-14(16)2/h4-12H,1-3H3/q+1/i11D.
What are the key properties of 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 249.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 155638697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).