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

C22H18N+ — CID 6489988

IUPAC1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium
SMILESC[n+]1ccccc1/C=C/c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H18N/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/q+1/b16-15+
InChIKeyRZDVFPNSZDQNMO-FOCLMDBBSA-N
MW296.39 g/mol
LogP4.08
Rot. Bonds2

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

1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium (PubChem CID 6489988) has the molecular formula C22H18N+ and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium
PubChem CID6489988
Molecular FormulaC22H18N+
Molecular Weight296.39 g/mol
Exact Mass296.14
IUPAC Name1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium
SMILESC[n+]1ccccc1/C=C/c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H18N/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/q+1/b16-15+
InChIKeyRZDVFPNSZDQNMO-FOCLMDBBSA-N
XLogP4.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium (CID 6489988) is 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium is C[n+]1ccccc1/C=C/c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium?
The InChIKey is RZDVFPNSZDQNMO-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H18N/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/q+1/b16-15+.
What are the key properties of 1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium?
1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium has a molecular weight of 296.39 g/mol, XLogP of 4.08, 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 is sourced from PubChem (CID 6489988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).