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

C17H20NO+ — CID 22462652

IUPAC2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
SMILESCCCCc1ccc[n+](CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H20NO/c1-2-3-8-15-9-7-12-18(13-15)14-17(19)16-10-5-4-6-11-16/h4-7,9-13H,2-3,8,14H2,1H3/q+1
InChIKeyDQZGSNUTKHFLEW-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.20
Rot. Bonds6

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

2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone (PubChem CID 22462652) has the molecular formula C17H20NO+ and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
PubChem CID22462652
Molecular FormulaC17H20NO+
Molecular Weight254.35 g/mol
Exact Mass254.15
IUPAC Name2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
SMILESCCCCc1ccc[n+](CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H20NO/c1-2-3-8-15-9-7-12-18(13-15)14-17(19)16-10-5-4-6-11-16/h4-7,9-13H,2-3,8,14H2,1H3/q+1
InChIKeyDQZGSNUTKHFLEW-UHFFFAOYSA-N
XLogP3.20
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.20
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

2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731459
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone (CID 22462652) is 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone is CCCCc1ccc[n+](CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is DQZGSNUTKHFLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO/c1-2-3-8-15-9-7-12-18(13-15)14-17(19)16-10-5-4-6-11-16/h4-7,9-13H,2-3,8,14H2,1H3/q+1.
What are the key properties of 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone?
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 254.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 22462652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).