2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one

C18H20NO2+ — CID 139732290

IUPAC2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
SMILESCC(C)(C)C(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20NO2/c1-18(2,3)17(21)15-9-11-19(12-10-15)13-16(20)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/q+1
InChIKeyLDTAPUJPJKHTCR-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.09
Rot. Bonds4

About 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one

2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one (PubChem CID 139732290) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
PubChem CID139732290
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
SMILESCC(C)(C)C(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20NO2/c1-18(2,3)17(21)15-9-11-19(12-10-15)13-16(20)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/q+1
InChIKeyLDTAPUJPJKHTCR-UHFFFAOYSA-N
XLogP3.09
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one (CID 139732290) is 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one is CC(C)(C)C(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one?
The InChIKey is LDTAPUJPJKHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO2/c1-18(2,3)17(21)15-9-11-19(12-10-15)13-16(20)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/q+1.
What are the key properties of 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one?
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one has a molecular weight of 282.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one is sourced from PubChem (CID 139732290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).