1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone

C18H20N2O2+2 — CID 129010814

IUPAC1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone
SMILESCC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H20N2O2/c1-15(21)17-5-11-19(12-6-17)9-3-4-10-20-13-7-18(8-14-20)16(2)22/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+
InChIKeyYJTMMMAXLQBKGC-ONEGZZNKSA-N
MW296.37 g/mol
LogP1.92
Rot. Bonds6

About 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone

1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone (PubChem CID 129010814) has the molecular formula C18H20N2O2+2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone
PubChem CID129010814
Molecular FormulaC18H20N2O2+2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone
SMILESCC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H20N2O2/c1-15(21)17-5-11-19(12-6-17)9-3-4-10-20-13-7-18(8-14-20)16(2)22/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+
InChIKeyYJTMMMAXLQBKGC-ONEGZZNKSA-N
XLogP1.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone?
The IUPAC name of 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone (CID 129010814) is 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone?
The canonical SMILES for 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone is CC(=O)c1cc[n+](C/C=C/C[n+]2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone?
The InChIKey is YJTMMMAXLQBKGC-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-15(21)17-5-11-19(12-6-17)9-3-4-10-20-13-7-18(8-14-20)16(2)22/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+.
What are the key properties of 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone?
1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone has a molecular weight of 296.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-4-(4-acetylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-yl]ethanone is sourced from PubChem (CID 129010814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).