3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium

C13H14N2O2 — CID 53468283

IUPAC3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium
SMILESCCc1c[n+]([O-])cc(OCc2ccccc2)n1
InChIInChI=1S/C13H14N2O2/c1-2-12-8-15(16)9-13(14-12)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyGCOVCIRFUBKCJN-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.86
Rot. Bonds4

About 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium

3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium (PubChem CID 53468283) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium.

Molecular Properties

Compound Name3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium
PubChem CID53468283
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium
SMILESCCc1c[n+]([O-])cc(OCc2ccccc2)n1
InChIInChI=1S/C13H14N2O2/c1-2-12-8-15(16)9-13(14-12)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyGCOVCIRFUBKCJN-UHFFFAOYSA-N
XLogP1.86
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-phenylmethoxypyrazine
CID 144823706
1-oxido-3-phenylmethoxypyridazin-1-ium
CID 121216960
2-(chloromethyl)-6-phenylmethoxypyridine
CID 21193174
3,6-bis(phenylmethoxy)pyridazine
CID 68982842
2,6-diethyl-4-(phenoxymethyl)pyridine
CID 91150139
2-ethyl-4-phenylmethoxypyridine
CID 130153338
2-methyl-N-[(6-phenylmethoxy-2-pyridinyl)methyl]propan-1-amine
CID 62292446
4-ethyl-6-[(4-methylphenyl)methoxy]-2-phenylpyrimidine
CID 95923003
2-chloro-3-ethyl-4,6-bis(phenylmethoxy)pyridine
CID 89421768
(2-methyl-6-phenylmethoxy-3-pyridinyl)methanamine
CID 79885210
1-(4-methyl-6-phenylmethoxy-3-pyridinyl)propan-1-amine
CID 102545461
2-methyl-N-[(6-phenylmethoxypyrazin-2-yl)methyl]propan-2-amine
CID 66451944

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium?
The IUPAC name of 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium (CID 53468283) is 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium.
What is the SMILES notation for 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium?
The canonical SMILES for 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium is CCc1c[n+]([O-])cc(OCc2ccccc2)n1.
What is the InChIKey of 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium?
The InChIKey is GCOVCIRFUBKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-12-8-15(16)9-13(14-12)17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium?
3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium has a molecular weight of 230.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-oxido-5-phenylmethoxypyrazin-1-ium is sourced from PubChem (CID 53468283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).