2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium

C23H17F3N+ — CID 102199498

IUPAC2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium
SMILESFC(F)(F)c1ccc(-c2c3ccccc3cc[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C23H17F3N/c24-23(25,26)20-12-10-19(11-13-20)22-21-9-5-4-8-18(21)14-15-27(22)16-17-6-2-1-3-7-17/h1-15H,16H2/q+1
InChIKeyHXDVPBZAKBMUHR-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.86
Rot. Bonds3

About 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium

2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium (PubChem CID 102199498) has the molecular formula C23H17F3N+ and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium
PubChem CID102199498
Molecular FormulaC23H17F3N+
Molecular Weight364.39 g/mol
Exact Mass364.13
IUPAC Name2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium
SMILESFC(F)(F)c1ccc(-c2c3ccccc3cc[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C23H17F3N/c24-23(25,26)20-12-10-19(11-13-20)22-21-9-5-4-8-18(21)14-15-27(22)16-17-6-2-1-3-7-17/h1-15H,16H2/q+1
InChIKeyHXDVPBZAKBMUHR-UHFFFAOYSA-N
XLogP5.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.86
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

Lauryl Isoquinolinium Bromide
CID 7132
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Phenanthridine
CID 9189
Benzo(h)quinoline
CID 9191
3-Methylisoquinoline
CID 14306
Quinolinium, 1-(phenylmethyl)-, chloride (1:1)
CID 85025
N-Methylisoquinolinium iodide
CID 19850
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
1-Methylisoquinoline
CID 15592
Quinolinium, 4-(p-dimethylaminostyryl)-1-methyl-
CID 1405133
3-((E)-Styryl)-quinoline
CID 10243001

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium?
The IUPAC name of 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium (CID 102199498) is 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium is FC(F)(F)c1ccc(-c2c3ccccc3cc[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium?
The InChIKey is HXDVPBZAKBMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N/c24-23(25,26)20-12-10-19(11-13-20)22-21-9-5-4-8-18(21)14-15-27(22)16-17-6-2-1-3-7-17/h1-15H,16H2/q+1.
What are the key properties of 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium?
2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium has a molecular weight of 364.39 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 102199498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).