3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one

C15H16N2O2+2 — CID 101012654

IUPAC3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
SMILESC[n+]1ccc(C(=O)C=C(O)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C15H15N2O2/c1-16-7-3-12(4-8-16)14(18)11-15(19)13-5-9-17(2)10-6-13/h3-11H,1-2H3/q+1/p+1
InChIKeyGLMWKDONCBBLDY-UHFFFAOYSA-O
MW256.31 g/mol
LogP1.12
Rot. Bonds3

About 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one

3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one (PubChem CID 101012654) has the molecular formula C15H16N2O2+2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
PubChem CID101012654
Molecular FormulaC15H16N2O2+2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
SMILESC[n+]1ccc(C(=O)C=C(O)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C15H15N2O2/c1-16-7-3-12(4-8-16)14(18)11-15(19)13-5-9-17(2)10-6-13/h3-11H,1-2H3/q+1/p+1
InChIKeyGLMWKDONCBBLDY-UHFFFAOYSA-O
XLogP1.12
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
CID 6477793
CID 6477793
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325
(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one
CID 21160370
(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10641494
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate
CID 11783436

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one (CID 101012654) is 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one is C[n+]1ccc(C(=O)C=C(O)c2cc[n+](C)cc2)cc1.
What is the InChIKey of 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one?
The InChIKey is GLMWKDONCBBLDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N2O2/c1-16-7-3-12(4-8-16)14(18)11-15(19)13-5-9-17(2)10-6-13/h3-11H,1-2H3/q+1/p+1.
What are the key properties of 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one?
3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one has a molecular weight of 256.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,3-bis(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one is sourced from PubChem (CID 101012654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).