2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide

C25H36BrNO — CID 10072245

IUPAC2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
SMILESCCCCCCCCCCCC[n+]1ccccc1/C=C/c1ccccc1O.[Br-]
InChIInChI=1S/C25H35NO.BrH/c1-2-3-4-5-6-7-8-9-10-14-21-26-22-15-13-17-24(26)20-19-23-16-11-12-18-25(23)27;/h11-13,15-20,22H,2-10,14,21H2,1H3;1H
InChIKeyOCKTUGQEYXNPCF-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.78
Rot. Bonds13

About 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide

2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide (PubChem CID 10072245) has the molecular formula C25H36BrNO and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide.

Molecular Properties

Compound Name2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
PubChem CID10072245
Molecular FormulaC25H36BrNO
Molecular Weight446.47 g/mol
Exact Mass445.20
IUPAC Name2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
SMILESCCCCCCCCCCCC[n+]1ccccc1/C=C/c1ccccc1O.[Br-]
InChIInChI=1S/C25H35NO.BrH/c1-2-3-4-5-6-7-8-9-10-14-21-26-22-15-13-17-24(26)20-19-23-16-11-12-18-25(23)27;/h11-13,15-20,22H,2-10,14,21H2,1H3;1H
InChIKeyOCKTUGQEYXNPCF-UHFFFAOYSA-N
XLogP3.78
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide 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

2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol
CID 91458265
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
CID 87743068
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
CID 53396732
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
CID 70455196
1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
CID 70476767
2-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-butyl-2-ethenylpyridin-1-ium chloride
CID 70255024

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide?
The IUPAC name of 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide (CID 10072245) is 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide.
What is the SMILES notation for 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide?
The canonical SMILES for 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide is CCCCCCCCCCCC[n+]1ccccc1/C=C/c1ccccc1O.[Br-].
What is the InChIKey of 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide?
The InChIKey is OCKTUGQEYXNPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO.BrH/c1-2-3-4-5-6-7-8-9-10-14-21-26-22-15-13-17-24(26)20-19-23-16-11-12-18-25(23)27;/h11-13,15-20,22H,2-10,14,21H2,1H3;1H.
What are the key properties of 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide?
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide has a molecular weight of 446.47 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide is sourced from PubChem (CID 10072245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).