3-methyl-2-(2-phenylethyl)isoquinolin-2-ium

C18H18N+ — CID 3847656

IUPAC3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
SMILESCc1cc2ccccc2c[n+]1CCc1ccccc1
InChIInChI=1S/C18H18N/c1-15-13-17-9-5-6-10-18(17)14-19(15)12-11-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3/q+1
InChIKeyGOWRSEHWJIBIIH-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.68
Rot. Bonds3

About 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium

3-methyl-2-(2-phenylethyl)isoquinolin-2-ium (PubChem CID 3847656) has the molecular formula C18H18N+ and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
PubChem CID3847656
Molecular FormulaC18H18N+
Molecular Weight248.35 g/mol
Exact Mass248.14
IUPAC Name3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
SMILESCc1cc2ccccc2c[n+]1CCc1ccccc1
InChIInChI=1S/C18H18N/c1-15-13-17-9-5-6-10-18(17)14-19(15)12-11-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3/q+1
InChIKeyGOWRSEHWJIBIIH-UHFFFAOYSA-N
XLogP3.68
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.68
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

3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide
CID 90481797
2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium
CID 3804659
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium
CID 134098174
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
CID 134098173
2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
CID 166057323
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
2-benzyl-3-bromoisoquinolin-2-ium
CID 139739368
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
1-(2-phenylethyl)quinolin-1-ium-8-olate;hydroiodide
CID 171376170
benzene;2-phenylethylbenzene
CID 18982764
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine
CID 54440226

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium?
The IUPAC name of 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium (CID 3847656) is 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium.
What is the SMILES notation for 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium?
The canonical SMILES for 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium is Cc1cc2ccccc2c[n+]1CCc1ccccc1.
What is the InChIKey of 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium?
The InChIKey is GOWRSEHWJIBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N/c1-15-13-17-9-5-6-10-18(17)14-19(15)12-11-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3/q+1.
What are the key properties of 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium?
3-methyl-2-(2-phenylethyl)isoquinolin-2-ium has a molecular weight of 248.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylethyl)isoquinolin-2-ium is sourced from PubChem (CID 3847656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).