3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium

C19H19FN+ — CID 167346739

IUPAC3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2ccccc2c(-c2cc(C)c(F)c(C)c2C)[n+]1C
InChIInChI=1S/C19H19FN/c1-12-11-17(13(2)14(3)18(12)20)19-16-8-6-5-7-15(16)9-10-21(19)4/h5-11H,1-4H3/q+1/i10D
InChIKeyNDDWHVNAVNEOBA-MMIHMFRQSA-N
MW281.37 g/mol
LogP4.40
Rot. Bonds1

About 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium

3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 167346739) has the molecular formula C19H19FN+ and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
PubChem CID167346739
Molecular FormulaC19H19FN+
Molecular Weight281.37 g/mol
Exact Mass281.16
IUPAC Name3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2ccccc2c(-c2cc(C)c(F)c(C)c2C)[n+]1C
InChIInChI=1S/C19H19FN/c1-12-11-17(13(2)14(3)18(12)20)19-16-8-6-5-7-15(16)9-10-21(19)4/h5-11H,1-4H3/q+1/i10D
InChIKeyNDDWHVNAVNEOBA-MMIHMFRQSA-N
XLogP4.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.40
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-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
CID 170384740
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
[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
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
CID 157280383
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium
CID 159041969
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium (CID 167346739) is 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium is [2H]c1cc2ccccc2c(-c2cc(C)c(F)c(C)c2C)[n+]1C.
What is the InChIKey of 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is NDDWHVNAVNEOBA-MMIHMFRQSA-N. The full InChI is InChI=1S/C19H19FN/c1-12-11-17(13(2)14(3)18(12)20)19-16-8-6-5-7-15(16)9-10-21(19)4/h5-11H,1-4H3/q+1/i10D.
What are the key properties of 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 281.37 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 167346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).