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

C14H13BrIN — CID 11958836

IUPAC4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1.[I-]
InChIInChI=1S/C14H13BrN.HI/c1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12;/h2-11H,1H3;1H/q+1;/p-1/b3-2+;
InChIKeyUFYIXCJJBBKNTM-SQQVDAMQSA-M
MW402.07 g/mol
LogP0.45
Rot. Bonds2

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

4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 11958836) has the molecular formula C14H13BrIN and a molecular weight of 402.07 g/mol. Its IUPAC name is 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID11958836
Molecular FormulaC14H13BrIN
Molecular Weight402.07 g/mol
Exact Mass400.93
IUPAC Name4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1.[I-]
InChIInChI=1S/C14H13BrN.HI/c1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12;/h2-11H,1H3;1H/q+1;/p-1/b3-2+;
InChIKeyUFYIXCJJBBKNTM-SQQVDAMQSA-M
XLogP0.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.07
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide (CID 11958836) is 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide is C[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1.[I-].
What is the InChIKey of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is UFYIXCJJBBKNTM-SQQVDAMQSA-M. The full InChI is InChI=1S/C14H13BrN.HI/c1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12;/h2-11H,1H3;1H/q+1;/p-1/b3-2+;.
What are the key properties of 4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide?
4-[(E)-2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 402.07 g/mol, XLogP of 0.45, 2 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-methylpyridin-1-ium iodide is sourced from PubChem (CID 11958836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).