2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone

C21H28NO+ — CID 139731459

IUPAC2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
SMILESCCCCCCCCc1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28NO/c1-2-3-4-5-6-8-11-19-14-16-22(17-15-19)18-21(23)20-12-9-7-10-13-20/h7,9-10,12-17H,2-6,8,11,18H2,1H3/q+1
InChIKeyQVZDVLIFOUKBCJ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.76
Rot. Bonds10

About 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone

2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone (PubChem CID 139731459) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
PubChem CID139731459
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Name2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
SMILESCCCCCCCCc1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28NO/c1-2-3-4-5-6-8-11-19-14-16-22(17-15-19)18-21(23)20-12-9-7-10-13-20/h7,9-10,12-17H,2-6,8,11,18H2,1H3/q+1
InChIKeyQVZDVLIFOUKBCJ-UHFFFAOYSA-N
XLogP4.76
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone (CID 139731459) is 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone is CCCCCCCCc1cc[n+](CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is QVZDVLIFOUKBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO/c1-2-3-4-5-6-8-11-19-14-16-22(17-15-19)18-21(23)20-12-9-7-10-13-20/h7,9-10,12-17H,2-6,8,11,18H2,1H3/q+1.
What are the key properties of 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone?
2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 310.46 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 139731459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).