1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one

C30H45N2O2+ — CID 139735345

IUPAC1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1
InChIInChI=1S/C30H45N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(33)28-25-32(24-23-31-28)26-30(34)27-20-17-16-18-21-27/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3/q+1
InChIKeyWOIDGQOIXCYWBD-UHFFFAOYSA-N
MW465.70 g/mol
LogP7.70
Rot. Bonds20

About 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one

1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one (PubChem CID 139735345) has the molecular formula C30H45N2O2+ and a molecular weight of 465.70 g/mol. Its IUPAC name is 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one
PubChem CID139735345
Molecular FormulaC30H45N2O2+
Molecular Weight465.70 g/mol
Exact Mass465.35
IUPAC Name1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1
InChIInChI=1S/C30H45N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(33)28-25-32(24-23-31-28)26-30(34)27-20-17-16-18-21-27/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3/q+1
InChIKeyWOIDGQOIXCYWBD-UHFFFAOYSA-N
XLogP7.70
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 57.70
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)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738402
2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737790
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
1-phenylheptadecan-1-one
CID 577626
1-pyridin-2-ylhexan-1-one
CID 556347
2-[3-(2-hydroxyacetyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737077
3-methyl-1-(4-phenacylpyrazin-4-ium-2-yl)butan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738475
2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731459
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-phenyl-2-(3-prop-1-en-2-ylpyrazin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735846
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139735550

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one?
The IUPAC name of 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one (CID 139735345) is 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one.
What is the SMILES notation for 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one?
The canonical SMILES for 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1c[n+](CC(=O)c2ccccc2)ccn1.
What is the InChIKey of 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one?
The InChIKey is WOIDGQOIXCYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(33)28-25-32(24-23-31-28)26-30(34)27-20-17-16-18-21-27/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3/q+1.
What are the key properties of 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one?
1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one has a molecular weight of 465.70 g/mol, XLogP of 7.70, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one is sourced from PubChem (CID 139735345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).