3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide

C20H17BrINO — CID 24799456

IUPAC3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
SMILESC=C(C[n+]1ccc(-c2cccc(O)c2)cc1)c1ccc(I)cc1.[Br-]
InChIInChI=1S/C20H16INO.BrH/c1-15(16-5-7-19(21)8-6-16)14-22-11-9-17(10-12-22)18-3-2-4-20(23)13-18;/h2-13H,1,14H2;1H
InChIKeySTFUBMUCFNDYQP-UHFFFAOYSA-N
MW494.17 g/mol
LogP1.67
Rot. Bonds4

About 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide

3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide (PubChem CID 24799456) has the molecular formula C20H17BrINO and a molecular weight of 494.17 g/mol. Its IUPAC name is 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide.

Molecular Properties

Compound Name3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
PubChem CID24799456
Molecular FormulaC20H17BrINO
Molecular Weight494.17 g/mol
Exact Mass492.95
IUPAC Name3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
SMILESC=C(C[n+]1ccc(-c2cccc(O)c2)cc1)c1ccc(I)cc1.[Br-]
InChIInChI=1S/C20H16INO.BrH/c1-15(16-5-7-19(21)8-6-16)14-22-11-9-17(10-12-22)18-3-2-4-20(23)13-18;/h2-13H,1,14H2;1H
InChIKeySTFUBMUCFNDYQP-UHFFFAOYSA-N
XLogP1.67
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
The IUPAC name of 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide (CID 24799456) is 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide.
What is the SMILES notation for 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
The canonical SMILES for 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide is C=C(C[n+]1ccc(-c2cccc(O)c2)cc1)c1ccc(I)cc1.[Br-].
What is the InChIKey of 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
The InChIKey is STFUBMUCFNDYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16INO.BrH/c1-15(16-5-7-19(21)8-6-16)14-22-11-9-17(10-12-22)18-3-2-4-20(23)13-18;/h2-13H,1,14H2;1H.
What are the key properties of 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide?
3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide has a molecular weight of 494.17 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-iodophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide is sourced from PubChem (CID 24799456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).