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

C18H17FN+ — CID 159041966

IUPAC4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(F)cc12
InChIInChI=1S/C18H17FN/c1-12-6-4-5-7-16(12)18-17-9-8-15(19)11-14(17)10-13(2)20(18)3/h4-11H,1-3H3/q+1/i10D
InChIKeyNJMARQFPHQVKEO-MMIHMFRQSA-N
MW267.35 g/mol
LogP4.09
Rot. Bonds1

About 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 159041966) has the molecular formula C18H17FN+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
PubChem CID159041966
Molecular FormulaC18H17FN+
Molecular Weight267.35 g/mol
Exact Mass267.14
IUPAC Name4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(F)cc12
InChIInChI=1S/C18H17FN/c1-12-6-4-5-7-16(12)18-17-9-8-15(19)11-14(17)10-13(2)20(18)3/h4-11H,1-3H3/q+1/i10D
InChIKeyNJMARQFPHQVKEO-MMIHMFRQSA-N
XLogP4.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.09
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

4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
CID 158016116
[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158444881
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
CID 158983106
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204975
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204973
1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 158964747

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (CID 159041966) is 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(F)cc12.
What is the InChIKey of 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is NJMARQFPHQVKEO-MMIHMFRQSA-N. The full InChI is InChI=1S/C18H17FN/c1-12-6-4-5-7-16(12)18-17-9-8-15(19)11-14(17)10-13(2)20(18)3/h4-11H,1-3H3/q+1/i10D.
What are the key properties of 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 267.35 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 159041966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).