2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide

C17H17BrN+ — CID 126960218

IUPAC2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
SMILESBr.c1ccc(CC[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H16N.BrH/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18;/h1-9,11,13-14H,10,12H2;1H/q+1;
InChIKeyRGEPGGFMNXPUEU-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.95
Rot. Bonds3

About 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide

2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide (PubChem CID 126960218) has the molecular formula C17H17BrN+ and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide.

Molecular Properties

Compound Name2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
PubChem CID126960218
Molecular FormulaC17H17BrN+
Molecular Weight315.23 g/mol
Exact Mass314.05
IUPAC Name2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
SMILESBr.c1ccc(CC[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H16N.BrH/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18;/h1-9,11,13-14H,10,12H2;1H/q+1;
InChIKeyRGEPGGFMNXPUEU-UHFFFAOYSA-N
XLogP3.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.95
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

2-benzylisoquinolin-2-ium bromide
CID 10968580
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
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
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
1-(2-phenylethyl)pyrazin-1-ium
CID 4207615
2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(2,2-diphenylethyl)isoquinolin-2-ium
CID 152651403
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
CID 14178034
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
CID 11525231
methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 158903666

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide?
The IUPAC name of 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide (CID 126960218) is 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide.
What is the SMILES notation for 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide?
The canonical SMILES for 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide is Br.c1ccc(CC[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide?
The InChIKey is RGEPGGFMNXPUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N.BrH/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18;/h1-9,11,13-14H,10,12H2;1H/q+1;.
What are the key properties of 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide?
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide has a molecular weight of 315.23 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide is sourced from PubChem (CID 126960218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).