2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone

C20H27N2O2+ — CID 139737790

IUPAC2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone
SMILESCCCCCCCCOc1c[n+](CC(=O)c2ccccc2)ccn1
InChIInChI=1S/C20H27N2O2/c1-2-3-4-5-6-10-15-24-20-17-22(14-13-21-20)16-19(23)18-11-8-7-9-12-18/h7-9,11-14,17H,2-6,10,15-16H2,1H3/q+1
InChIKeyGWPMUHAVBPMHKA-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.99
Rot. Bonds11

About 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone

2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone (PubChem CID 139737790) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone
PubChem CID139737790
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone
SMILESCCCCCCCCOc1c[n+](CC(=O)c2ccccc2)ccn1
InChIInChI=1S/C20H27N2O2/c1-2-3-4-5-6-10-15-24-20-17-22(14-13-21-20)16-19(23)18-11-8-7-9-12-18/h7-9,11-14,17H,2-6,10,15-16H2,1H3/q+1
InChIKeyGWPMUHAVBPMHKA-UHFFFAOYSA-N
XLogP3.99
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one
CID 139735345
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731459
1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738402
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
3-heptoxy-1-phenylpropan-1-one
CID 116692052
1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736723
2-butoxypyridine;carbonic acid
CID 159061563
1-phenylheptadecan-1-one
CID 577626
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-[3-(3-chlorophenoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738245

Frequently Asked Questions

What is the IUPAC name of 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone (CID 139737790) is 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone is CCCCCCCCOc1c[n+](CC(=O)c2ccccc2)ccn1.
What is the InChIKey of 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is GWPMUHAVBPMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O2/c1-2-3-4-5-6-10-15-24-20-17-22(14-13-21-20)16-19(23)18-11-8-7-9-12-18/h7-9,11-14,17H,2-6,10,15-16H2,1H3/q+1.
What are the key properties of 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone?
2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 327.45 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 139737790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).