1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium

C25H23FN+ — CID 155638774

IUPAC1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
SMILESCc1cc(C)c(F)c(-c2c3ccc(-c4ccccc4)cc3cc[n+]2C)c1C
InChIInChI=1S/C25H23FN/c1-16-14-17(2)24(26)23(18(16)3)25-22-11-10-20(19-8-6-5-7-9-19)15-21(22)12-13-27(25)4/h5-15H,1-4H3/q+1
InChIKeyVGTOYVZUWDEQRG-UHFFFAOYSA-N
MW356.46 g/mol
LogP6.06
Rot. Bonds2

About 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium

1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium (PubChem CID 155638774) has the molecular formula C25H23FN+ and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
PubChem CID155638774
Molecular FormulaC25H23FN+
Molecular Weight356.46 g/mol
Exact Mass356.18
IUPAC Name1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
SMILESCc1cc(C)c(F)c(-c2c3ccc(-c4ccccc4)cc3cc[n+]2C)c1C
InChIInChI=1S/C25H23FN/c1-16-14-17(2)24(26)23(18(16)3)25-22-11-10-20(19-8-6-5-7-9-19)15-21(22)12-13-27(25)4/h5-15H,1-4H3/q+1
InChIKeyVGTOYVZUWDEQRG-UHFFFAOYSA-N
XLogP6.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 56.06
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

cyclohexyl-[1-(2-fluoro-3,5,6-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane
CID 155637994
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637944
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638266
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 157061922
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
The IUPAC name of 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium (CID 155638774) is 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium.
What is the SMILES notation for 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
The canonical SMILES for 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium is Cc1cc(C)c(F)c(-c2c3ccc(-c4ccccc4)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
The InChIKey is VGTOYVZUWDEQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN/c1-16-14-17(2)24(26)23(18(16)3)25-22-11-10-20(19-8-6-5-7-9-19)15-21(22)12-13-27(25)4/h5-15H,1-4H3/q+1.
What are the key properties of 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium has a molecular weight of 356.46 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium is sourced from PubChem (CID 155638774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).