2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one

C19H30NO+ — CID 162782714

IUPAC2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one
SMILESCCCCC(C(=O)c1ccccc1)C1CCCC[N+]1(C)C
InChIInChI=1S/C19H30NO/c1-4-5-13-17(18-14-9-10-15-20(18,2)3)19(21)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-15H2,1-3H3/q+1
InChIKeyGIFQZTZDYQGZMY-UHFFFAOYSA-N
MW288.45 g/mol
LogP4.30
Rot. Bonds6

About 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one

2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one (PubChem CID 162782714) has the molecular formula C19H30NO+ and a molecular weight of 288.45 g/mol. Its IUPAC name is 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one.

Molecular Properties

Compound Name2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one
PubChem CID162782714
Molecular FormulaC19H30NO+
Molecular Weight288.45 g/mol
Exact Mass288.23
IUPAC Name2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one
SMILESCCCCC(C(=O)c1ccccc1)C1CCCC[N+]1(C)C
InChIInChI=1S/C19H30NO/c1-4-5-13-17(18-14-9-10-15-20(18,2)3)19(21)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-15H2,1-3H3/q+1
InChIKeyGIFQZTZDYQGZMY-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-phenylhexan-1-one
CID 165359070
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67772910
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
CID 142717062
[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate
CID 142000333
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
2-[tert-butyl(dimethyl)silyl]-1-phenylhexan-1-one
CID 101122163

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one?
The IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one (CID 162782714) is 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one.
What is the SMILES notation for 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one?
The canonical SMILES for 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one is CCCCC(C(=O)c1ccccc1)C1CCCC[N+]1(C)C.
What is the InChIKey of 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one?
The InChIKey is GIFQZTZDYQGZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO/c1-4-5-13-17(18-14-9-10-15-20(18,2)3)19(21)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-15H2,1-3H3/q+1.
What are the key properties of 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one?
2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one has a molecular weight of 288.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one is sourced from PubChem (CID 162782714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).