1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium

C21H23FN+ — CID 159832674

IUPAC1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
SMILESCc1ccc2cc(C)[n+](C)c(-c3cc(C)c(F)c(C)c3C)c2c1
InChIInChI=1S/C21H23FN/c1-12-7-8-17-11-14(3)23(6)21(19(17)9-12)18-10-13(2)20(22)16(5)15(18)4/h7-11H,1-6H3/q+1
InChIKeyHSRZVMHGGXHCNO-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.01
Rot. Bonds1

About 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium

1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium (PubChem CID 159832674) has the molecular formula C21H23FN+ and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
PubChem CID159832674
Molecular FormulaC21H23FN+
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
SMILESCc1ccc2cc(C)[n+](C)c(-c3cc(C)c(F)c(C)c3C)c2c1
InChIInChI=1S/C21H23FN/c1-12-7-8-17-11-14(3)23(6)21(19(17)9-12)18-10-13(2)20(22)16(5)15(18)4/h7-11H,1-6H3/q+1
InChIKeyHSRZVMHGGXHCNO-UHFFFAOYSA-N
XLogP5.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.01
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

1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 157467643
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
CID 157280383
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
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
4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
CID 159700127
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
1-fluoro-2,7-dimethylphenanthrene
CID 21032854
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium (CID 159832674) is 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The canonical SMILES for 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium is Cc1ccc2cc(C)[n+](C)c(-c3cc(C)c(F)c(C)c3C)c2c1.
What is the InChIKey of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The InChIKey is HSRZVMHGGXHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN/c1-12-7-8-17-11-14(3)23(6)21(19(17)9-12)18-10-13(2)20(22)16(5)15(18)4/h7-11H,1-6H3/q+1.
What are the key properties of 1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium has a molecular weight of 308.42 g/mol, XLogP of 5.01, 1 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)-2,3,7-trimethylisoquinolin-2-ium is sourced from PubChem (CID 159832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).