1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide

C22H18IN — CID 171669030

IUPAC1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1cccc(C#Cc2ccccc2)c1.[I-]
InChIInChI=1S/C22H18N.HI/c1-23-17-6-5-12-22(23)16-15-21-11-7-10-20(18-21)14-13-19-8-3-2-4-9-19;/h2-12,15-18H,1H3;1H/q+1;/p-1/b16-15+;
InChIKeyBBOFXOGMDAVXKP-GEEYTBSJSA-M
MW423.30 g/mol
LogP1.09
Rot. Bonds2

About 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide

1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide (PubChem CID 171669030) has the molecular formula C22H18IN and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide
PubChem CID171669030
Molecular FormulaC22H18IN
Molecular Weight423.30 g/mol
Exact Mass423.05
IUPAC Name1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1cccc(C#Cc2ccccc2)c1.[I-]
InChIInChI=1S/C22H18N.HI/c1-23-17-6-5-12-22(23)16-15-21-11-7-10-20(18-21)14-13-19-8-3-2-4-9-19;/h2-12,15-18H,1H3;1H/q+1;/p-1/b16-15+;
InChIKeyBBOFXOGMDAVXKP-GEEYTBSJSA-M
XLogP1.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide (CID 171669030) is 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide is C[n+]1ccccc1/C=C/c1cccc(C#Cc2ccccc2)c1.[I-].
What is the InChIKey of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide?
The InChIKey is BBOFXOGMDAVXKP-GEEYTBSJSA-M. The full InChI is InChI=1S/C22H18N.HI/c1-23-17-6-5-12-22(23)16-15-21-11-7-10-20(18-21)14-13-19-8-3-2-4-9-19;/h2-12,15-18H,1H3;1H/q+1;/p-1/b16-15+;.
What are the key properties of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide?
1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide has a molecular weight of 423.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 171669030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).