1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride

C20H24Cl2N2O4 — CID 160664342

IUPAC1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride
SMILESCC(=O)CCl.CC(=O)C[n+]1ccc(C(C)=O)cc1.CC(=O)c1ccncc1.[Cl-]
InChIInChI=1S/C10H12NO2.C7H7NO.C3H5ClO.ClH/c1-8(12)7-11-5-3-10(4-6-11)9(2)13;1-6(9)7-2-4-8-5-3-7;1-3(5)2-4;/h3-6H,7H2,1-2H3;2-5H,1H3;2H2,1H3;1H/q+1;;;/p-1
InChIKeyOWRGAXVTLGRENF-UHFFFAOYSA-M
MW427.33 g/mol
LogP-0.13
Rot. Bonds5

About 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride

1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride (PubChem CID 160664342) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride.

Molecular Properties

Compound Name1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride
PubChem CID160664342
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Name1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride
SMILESCC(=O)CCl.CC(=O)C[n+]1ccc(C(C)=O)cc1.CC(=O)c1ccncc1.[Cl-]
InChIInChI=1S/C10H12NO2.C7H7NO.C3H5ClO.ClH/c1-8(12)7-11-5-3-10(4-6-11)9(2)13;1-6(9)7-2-4-8-5-3-7;1-3(5)2-4;/h3-6H,7H2,1-2H3;2-5H,1H3;2H2,1H3;1H/q+1;;;/p-1
InChIKeyOWRGAXVTLGRENF-UHFFFAOYSA-M
XLogP-0.13
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride with MolForge

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Related Compounds

1-(4-acetylpyridin-1-ium-1-yl)propan-2-one
CID 58160644
butane;1-pyridin-4-ylethanone
CID 174655632
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
CID 129290458
1-(1-hydroxypyridin-1-ium-4-yl)ethanone
CID 20670218
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
zinc;1-phenylethanone;chloride
CID 159964610
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride?
The IUPAC name of 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride (CID 160664342) is 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride.
What is the SMILES notation for 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride?
The canonical SMILES for 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride is CC(=O)CCl.CC(=O)C[n+]1ccc(C(C)=O)cc1.CC(=O)c1ccncc1.[Cl-].
What is the InChIKey of 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride?
The InChIKey is OWRGAXVTLGRENF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NO2.C7H7NO.C3H5ClO.ClH/c1-8(12)7-11-5-3-10(4-6-11)9(2)13;1-6(9)7-2-4-8-5-3-7;1-3(5)2-4;/h3-6H,7H2,1-2H3;2-5H,1H3;2H2,1H3;1H/q+1;;;/p-1.
What are the key properties of 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride?
1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride has a molecular weight of 427.33 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpyridin-1-ium-1-yl)propan-2-one;1-chloropropan-2-one;1-pyridin-4-ylethanone;chloride is sourced from PubChem (CID 160664342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).