1-(2-phenylethyl)pyrazin-1-ium

C12H13N2+ — CID 4207615

IUPAC1-(2-phenylethyl)pyrazin-1-ium
SMILESc1ccc(CC[n+]2ccncc2)cc1
InChIInChI=1S/C12H13N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,7-8,10-11H,6,9H2/q+1
InChIKeyAZSNQKMJIZXZLM-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.61
Rot. Bonds3

About 1-(2-phenylethyl)pyrazin-1-ium

1-(2-phenylethyl)pyrazin-1-ium (PubChem CID 4207615) has the molecular formula C12H13N2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-(2-phenylethyl)pyrazin-1-ium.

Molecular Properties

Compound Name1-(2-phenylethyl)pyrazin-1-ium
PubChem CID4207615
Molecular FormulaC12H13N2+
Molecular Weight185.25 g/mol
Exact Mass185.11
IUPAC Name1-(2-phenylethyl)pyrazin-1-ium
SMILESc1ccc(CC[n+]2ccncc2)cc1
InChIInChI=1S/C12H13N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,7-8,10-11H,6,9H2/q+1
InChIKeyAZSNQKMJIZXZLM-UHFFFAOYSA-N
XLogP1.61
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
CID 11525231
4-(4-phenylbutyl)pyridine;hydrochloride
CID 117066828
methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 158903666
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
4-(6-phenylhexyl)pyridine;hydrochloride
CID 117067698
benzene;2-phenylethylbenzene
CID 18982764
hafnium;2-phenylethylbenzene
CID 173109801
1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
CID 23338438
4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium
CID 91885889
4-(2-benzylsulfanylethyl)pyridine chloride
CID 5351696

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)pyrazin-1-ium?
The IUPAC name of 1-(2-phenylethyl)pyrazin-1-ium (CID 4207615) is 1-(2-phenylethyl)pyrazin-1-ium.
What is the SMILES notation for 1-(2-phenylethyl)pyrazin-1-ium?
The canonical SMILES for 1-(2-phenylethyl)pyrazin-1-ium is c1ccc(CC[n+]2ccncc2)cc1.
What is the InChIKey of 1-(2-phenylethyl)pyrazin-1-ium?
The InChIKey is AZSNQKMJIZXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,7-8,10-11H,6,9H2/q+1.
What are the key properties of 1-(2-phenylethyl)pyrazin-1-ium?
1-(2-phenylethyl)pyrazin-1-ium has a molecular weight of 185.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)pyrazin-1-ium is sourced from PubChem (CID 4207615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).