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

C18H23N2O2+ — CID 129290460

IUPAC(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one
SMILESC=C/C(=C\C=N\CCCC[n+]1ccc(C(C)=O)cc1)C(C)=O
InChIInChI=1S/C18H23N2O2/c1-4-17(15(2)21)7-11-19-10-5-6-12-20-13-8-18(9-14-20)16(3)22/h4,7-9,11,13-14H,1,5-6,10,12H2,2-3H3/q+1/b17-7+,19-11+
InChIKeyUJDPVTWCWUJWNU-QGQXVBDASA-N
MW299.39 g/mol
LogP2.73
Rot. Bonds9

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

(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one (PubChem CID 129290460) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one
PubChem CID129290460
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one
SMILESC=C/C(=C\C=N\CCCC[n+]1ccc(C(C)=O)cc1)C(C)=O
InChIInChI=1S/C18H23N2O2/c1-4-17(15(2)21)7-11-19-10-5-6-12-20-13-8-18(9-14-20)16(3)22/h4,7-9,11,13-14H,1,5-6,10,12H2,2-3H3/q+1/b17-7+,19-11+
InChIKeyUJDPVTWCWUJWNU-QGQXVBDASA-N
XLogP2.73
TPSA50.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.73
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-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one
CID 129290488
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
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
CID 101399160
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
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium
CID 166774716
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862
N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine
CID 137176364
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one?
The IUPAC name of (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one (CID 129290460) is (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one.
What is the SMILES notation for (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one?
The canonical SMILES for (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one is C=C/C(=C\C=N\CCCC[n+]1ccc(C(C)=O)cc1)C(C)=O.
What is the InChIKey of (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one?
The InChIKey is UJDPVTWCWUJWNU-QGQXVBDASA-N. The full InChI is InChI=1S/C18H23N2O2/c1-4-17(15(2)21)7-11-19-10-5-6-12-20-13-8-18(9-14-20)16(3)22/h4,7-9,11,13-14H,1,5-6,10,12H2,2-3H3/q+1/b17-7+,19-11+.
What are the key properties of (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one?
(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one has a molecular weight of 299.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one is sourced from PubChem (CID 129290460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).