1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one

C14H22NO+ — CID 91058709

IUPAC1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one
SMILESCCCC(=O)C(C)CN1C[C+]=CC=C1CC
InChIInChI=1S/C14H22NO/c1-4-8-14(16)12(3)11-15-10-7-6-9-13(15)5-2/h6,9,12H,4-5,8,10-11H2,1-3H3/q+1
InChIKeyYKCUUIHVBZWFMU-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.96
Rot. Bonds6

About 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one

1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one (PubChem CID 91058709) has the molecular formula C14H22NO+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one.

Molecular Properties

Compound Name1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one
PubChem CID91058709
Molecular FormulaC14H22NO+
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one
SMILESCCCC(=O)C(C)CN1C[C+]=CC=C1CC
InChIInChI=1S/C14H22NO/c1-4-8-14(16)12(3)11-15-10-7-6-9-13(15)5-2/h6,9,12H,4-5,8,10-11H2,1-3H3/q+1
InChIKeyYKCUUIHVBZWFMU-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one?
The IUPAC name of 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one (CID 91058709) is 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one.
What is the SMILES notation for 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one?
The canonical SMILES for 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one is CCCC(=O)C(C)CN1C[C+]=CC=C1CC.
What is the InChIKey of 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one?
The InChIKey is YKCUUIHVBZWFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO/c1-4-8-14(16)12(3)11-15-10-7-6-9-13(15)5-2/h6,9,12H,4-5,8,10-11H2,1-3H3/q+1.
What are the key properties of 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one?
1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one has a molecular weight of 220.34 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-2,3-dihydropyridin-3-ylium-1-yl)-2-methylhexan-3-one is sourced from PubChem (CID 91058709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).