1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium

C23H27FN+ — CID 158952542

IUPAC1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(F)cc3cc(C)[n+]2C)c1C
InChIInChI=1S/C23H27FN/c1-14-10-18(23(4,5)6)13-21(16(14)3)22-20-9-8-19(24)12-17(20)11-15(2)25(22)7/h8-13H,1-7H3/q+1
InChIKeyNZHFLWUYNMIDBA-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.69
Rot. Bonds1

About 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium

1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium (PubChem CID 158952542) has the molecular formula C23H27FN+ and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
PubChem CID158952542
Molecular FormulaC23H27FN+
Molecular Weight336.47 g/mol
Exact Mass336.21
IUPAC Name1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(F)cc3cc(C)[n+]2C)c1C
InChIInChI=1S/C23H27FN/c1-14-10-18(23(4,5)6)13-21(16(14)3)22-20-9-8-19(24)12-17(20)11-15(2)25(22)7/h8-13H,1-7H3/q+1
InChIKeyNZHFLWUYNMIDBA-UHFFFAOYSA-N
XLogP5.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium with MolForge

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Related Compounds

1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158455772
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160809135
4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
CID 158016116
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
3,6-difluoro-1-methylnaphthalene
CID 138605249
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium (CID 158952542) is 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3ccc(F)cc3cc(C)[n+]2C)c1C.
What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium?
The InChIKey is NZHFLWUYNMIDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN/c1-14-10-18(23(4,5)6)13-21(16(14)3)22-20-9-8-19(24)12-17(20)11-15(2)25(22)7/h8-13H,1-7H3/q+1.
What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium?
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium has a molecular weight of 336.47 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 158952542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).