1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium

C23H27FN+ — CID 157280383

IUPAC1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(-c2c3cccc(C(C)C)c3cc(C)[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C23H27FN/c1-13(2)18-9-8-10-19-21(18)12-15(4)25(7)23(19)20-11-14(3)22(24)17(6)16(20)5/h8-13H,1-7H3/q+1
InChIKeyGCTOCGNUFMIUJF-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.83
Rot. Bonds2

About 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium

1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium (PubChem CID 157280383) has the molecular formula C23H27FN+ and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
PubChem CID157280383
Molecular FormulaC23H27FN+
Molecular Weight336.47 g/mol
Exact Mass336.21
IUPAC Name1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(-c2c3cccc(C(C)C)c3cc(C)[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C23H27FN/c1-13(2)18-9-8-10-19-21(18)12-15(4)25(7)23(19)20-11-14(3)22(24)17(6)16(20)5/h8-13H,1-7H3/q+1
InChIKeyGCTOCGNUFMIUJF-UHFFFAOYSA-N
XLogP5.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium with MolForge

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Related Compounds

1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium
CID 159041969
6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
CID 161354193
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 158761466
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
3-methyl-5-propan-2-ylnaphthalen-1-ol
CID 141408525
4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene
CID 167660923
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium (CID 157280383) is 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium is Cc1cc(-c2c3cccc(C(C)C)c3cc(C)[n+]2C)c(C)c(C)c1F.
What is the InChIKey of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?
The InChIKey is GCTOCGNUFMIUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN/c1-13(2)18-9-8-10-19-21(18)12-15(4)25(7)23(19)20-11-14(3)22(24)17(6)16(20)5/h8-13H,1-7H3/q+1.
What are the key properties of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium has a molecular weight of 336.47 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 157280383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).