1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate

C12H16ClNO6 — CID 14595814

IUPAC1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate
SMILESCC(=O)c1cc(C(C)=O)c(C)[n+](C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H16NO2.ClHO4/c1-7-11(9(3)14)6-12(10(4)15)8(2)13(7)5;2-1(3,4)5/h6H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNCWOVURLFISRQV-UHFFFAOYSA-M
MW305.71 g/mol
LogP-3.22
Rot. Bonds2

About 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate

1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate (PubChem CID 14595814) has the molecular formula C12H16ClNO6 and a molecular weight of 305.71 g/mol. Its IUPAC name is 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate.

Molecular Properties

Compound Name1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate
PubChem CID14595814
Molecular FormulaC12H16ClNO6
Molecular Weight305.71 g/mol
Exact Mass305.07
IUPAC Name1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate
SMILESCC(=O)c1cc(C(C)=O)c(C)[n+](C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H16NO2.ClHO4/c1-7-11(9(3)14)6-12(10(4)15)8(2)13(7)5;2-1(3,4)5/h6H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNCWOVURLFISRQV-UHFFFAOYSA-M
XLogP-3.22
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate?
The IUPAC name of 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate (CID 14595814) is 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate.
What is the SMILES notation for 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate?
The canonical SMILES for 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate is CC(=O)c1cc(C(C)=O)c(C)[n+](C)c1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate?
The InChIKey is NCWOVURLFISRQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO2.ClHO4/c1-7-11(9(3)14)6-12(10(4)15)8(2)13(7)5;2-1(3,4)5/h6H,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate?
1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate has a molecular weight of 305.71 g/mol, XLogP of -3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-1,2,6-trimethylpyridin-1-ium-3-yl)ethanone perchlorate is sourced from PubChem (CID 14595814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).