4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium

C16H17BrN+ — CID 824130

IUPAC4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium
SMILESCCC[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h3-10,12-13H,2,11H2,1H3/q+1/b4-3+
InChIKeySYCMADDWSUIWMH-ONEGZZNKSA-N
MW303.22 g/mol
LogP4.32
Rot. Bonds4

About 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium

4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium (PubChem CID 824130) has the molecular formula C16H17BrN+ and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium
PubChem CID824130
Molecular FormulaC16H17BrN+
Molecular Weight303.22 g/mol
Exact Mass302.05
IUPAC Name4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium
SMILESCCC[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h3-10,12-13H,2,11H2,1H3/q+1/b4-3+
InChIKeySYCMADDWSUIWMH-ONEGZZNKSA-N
XLogP4.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium?
The IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium (CID 824130) is 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium?
The canonical SMILES for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium is CCC[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium?
The InChIKey is SYCMADDWSUIWMH-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H17BrN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h3-10,12-13H,2,11H2,1H3/q+1/b4-3+.
What are the key properties of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium?
4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium has a molecular weight of 303.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium is sourced from PubChem (CID 824130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).