2-(2,2-diphenylethyl)isoquinolin-2-ium

C23H20N+ — CID 152651403

IUPAC2-(2,2-diphenylethyl)isoquinolin-2-ium
SMILESc1ccc(C(C[n+]2ccc3ccccc3c2)c2ccccc2)cc1
InChIInChI=1S/C23H20N/c1-3-10-20(11-4-1)23(21-12-5-2-6-13-21)18-24-16-15-19-9-7-8-14-22(19)17-24/h1-17,23H,18H2/q+1
InChIKeyZHQABAKGIVLEGI-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.96
Rot. Bonds4

About 2-(2,2-diphenylethyl)isoquinolin-2-ium

2-(2,2-diphenylethyl)isoquinolin-2-ium (PubChem CID 152651403) has the molecular formula C23H20N+ and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(2,2-diphenylethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(2,2-diphenylethyl)isoquinolin-2-ium
PubChem CID152651403
Molecular FormulaC23H20N+
Molecular Weight310.42 g/mol
Exact Mass310.16
IUPAC Name2-(2,2-diphenylethyl)isoquinolin-2-ium
SMILESc1ccc(C(C[n+]2ccc3ccccc3c2)c2ccccc2)cc1
InChIInChI=1S/C23H20N/c1-3-10-20(11-4-1)23(21-12-5-2-6-13-21)18-24-16-15-19-9-7-8-14-22(19)17-24/h1-17,23H,18H2/q+1
InChIKeyZHQABAKGIVLEGI-UHFFFAOYSA-N
XLogP4.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.96
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

(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
CID 915693
(2S)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
CID 915692
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
2-but-2-enylisoquinolin-2-ium bromide
CID 171336466
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
CID 14178034
2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide
CID 134086747
2-benzylisoquinolin-2-ium-8-thiol
CID 139739856

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylethyl)isoquinolin-2-ium?
The IUPAC name of 2-(2,2-diphenylethyl)isoquinolin-2-ium (CID 152651403) is 2-(2,2-diphenylethyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(2,2-diphenylethyl)isoquinolin-2-ium?
The canonical SMILES for 2-(2,2-diphenylethyl)isoquinolin-2-ium is c1ccc(C(C[n+]2ccc3ccccc3c2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-diphenylethyl)isoquinolin-2-ium?
The InChIKey is ZHQABAKGIVLEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N/c1-3-10-20(11-4-1)23(21-12-5-2-6-13-21)18-24-16-15-19-9-7-8-14-22(19)17-24/h1-17,23H,18H2/q+1.
What are the key properties of 2-(2,2-diphenylethyl)isoquinolin-2-ium?
2-(2,2-diphenylethyl)isoquinolin-2-ium has a molecular weight of 310.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylethyl)isoquinolin-2-ium is sourced from PubChem (CID 152651403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).