4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide

C20H17Br2NO — CID 24799622

IUPAC4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
SMILESC=C(C[n+]1ccc(-c2ccc(O)cc2)cc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C20H16BrNO.BrH/c1-15(16-2-6-19(21)7-3-16)14-22-12-10-18(11-13-22)17-4-8-20(23)9-5-17;/h2-13H,1,14H2;1H
InChIKeyIGHXCHHDOYUBLS-UHFFFAOYSA-N
MW447.17 g/mol
LogP1.83
Rot. Bonds4

About 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide

4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide (PubChem CID 24799622) has the molecular formula C20H17Br2NO and a molecular weight of 447.17 g/mol. Its IUPAC name is 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide.

Molecular Properties

Compound Name4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
PubChem CID24799622
Molecular FormulaC20H17Br2NO
Molecular Weight447.17 g/mol
Exact Mass444.97
IUPAC Name4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
SMILESC=C(C[n+]1ccc(-c2ccc(O)cc2)cc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C20H16BrNO.BrH/c1-15(16-2-6-19(21)7-3-16)14-22-12-10-18(11-13-22)17-4-8-20(23)9-5-17;/h2-13H,1,14H2;1H
InChIKeyIGHXCHHDOYUBLS-UHFFFAOYSA-N
XLogP1.83
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
The IUPAC name of 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide (CID 24799622) is 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide.
What is the SMILES notation for 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
The canonical SMILES for 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide is C=C(C[n+]1ccc(-c2ccc(O)cc2)cc1)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
The InChIKey is IGHXCHHDOYUBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO.BrH/c1-15(16-2-6-19(21)7-3-16)14-22-12-10-18(11-13-22)17-4-8-20(23)9-5-17;/h2-13H,1,14H2;1H.
What are the key properties of 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide has a molecular weight of 447.17 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide is sourced from PubChem (CID 24799622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).