(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one

C17H21N2O2+ — CID 129290488

IUPAC(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one
SMILESC=C/C(=C\C=N\CCC[n+]1ccc(C(C)=O)cc1)C(C)=O
InChIInChI=1S/C17H21N2O2/c1-4-16(14(2)20)6-10-18-9-5-11-19-12-7-17(8-13-19)15(3)21/h4,6-8,10,12-13H,1,5,9,11H2,2-3H3/q+1/b16-6+,18-10+
InChIKeyKOGLJGXEISSFNO-OQRRJVBDSA-N
MW285.37 g/mol
LogP2.34
Rot. Bonds8

About (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one

(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one (PubChem CID 129290488) has the molecular formula C17H21N2O2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one
PubChem CID129290488
Molecular FormulaC17H21N2O2+
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one
SMILESC=C/C(=C\C=N\CCC[n+]1ccc(C(C)=O)cc1)C(C)=O
InChIInChI=1S/C17H21N2O2/c1-4-16(14(2)20)6-10-18-9-5-11-19-12-7-17(8-13-19)15(3)21/h4,6-8,10,12-13H,1,5,9,11H2,2-3H3/q+1/b16-6+,18-10+
InChIKeyKOGLJGXEISSFNO-OQRRJVBDSA-N
XLogP2.34
TPSA50.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one
CID 129290460
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
CID 129290458
1-(4-acetylpyridin-1-ium-1-yl)propan-2-one
CID 58160644
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
1-(1-hydroxypyridin-1-ium-4-yl)ethanone
CID 20670218
1-phenylethanone;prop-2-enoic acid
CID 67861534
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
CID 101399160
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone
CID 132601125
1-[4-(4-acetylphenyl)tellanylphenyl]ethanone
CID 15685304
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium
CID 166774716

Frequently Asked Questions

What is the IUPAC name of (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one?
The IUPAC name of (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one (CID 129290488) is (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one.
What is the SMILES notation for (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one?
The canonical SMILES for (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one is C=C/C(=C\C=N\CCC[n+]1ccc(C(C)=O)cc1)C(C)=O.
What is the InChIKey of (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one?
The InChIKey is KOGLJGXEISSFNO-OQRRJVBDSA-N. The full InChI is InChI=1S/C17H21N2O2/c1-4-16(14(2)20)6-10-18-9-5-11-19-12-7-17(8-13-19)15(3)21/h4,6-8,10,12-13H,1,5,9,11H2,2-3H3/q+1/b16-6+,18-10+.
What are the key properties of (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one?
(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one has a molecular weight of 285.37 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one is sourced from PubChem (CID 129290488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).