1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate

C8H10ClNO5 — CID 44890118

IUPAC1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
SMILESCC(=O)c1ccc[n+](C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H10NO.ClHO4/c1-7(10)8-4-3-5-9(2)6-8;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLBSFRUBKKBPLAU-UHFFFAOYSA-M
MW235.62 g/mol
LogP-4.04
Rot. Bonds1

About 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate

1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate (PubChem CID 44890118) has the molecular formula C8H10ClNO5 and a molecular weight of 235.62 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
PubChem CID44890118
Molecular FormulaC8H10ClNO5
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
SMILESCC(=O)c1ccc[n+](C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H10NO.ClHO4/c1-7(10)8-4-3-5-9(2)6-8;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLBSFRUBKKBPLAU-UHFFFAOYSA-M
XLogP-4.04
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 5-4.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
N,1-dimethylpyridin-1-ium-3-carboximidate;hydroiodide
CID 171376007
(NZ)-N-[1-(1-methylpyridin-1-ium-3-yl)ethylidene]hydroxylamine iodide
CID 54606207
propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 24844699
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate
CID 162079726
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate?
The IUPAC name of 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate (CID 44890118) is 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate?
The canonical SMILES for 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate is CC(=O)c1ccc[n+](C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate?
The InChIKey is LBSFRUBKKBPLAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NO.ClHO4/c1-7(10)8-4-3-5-9(2)6-8;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate?
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate has a molecular weight of 235.62 g/mol, XLogP of -4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate is sourced from PubChem (CID 44890118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).