4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol

C22H30NO+ — CID 76565841

IUPAC4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
SMILESCCCCCCCCC[n+]1ccc(C=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C22H29NO/c1-2-3-4-5-6-7-8-17-23-18-15-21(16-19-23)10-9-20-11-13-22(24)14-12-20/h9-16,18-19H,2-8,17H2,1H3/p+1
InChIKeyOYRZXMJFIODSDE-UHFFFAOYSA-O
MW324.49 g/mol
LogP5.60
Rot. Bonds10

About 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol

4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol (PubChem CID 76565841) has the molecular formula C22H30NO+ and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
PubChem CID76565841
Molecular FormulaC22H30NO+
Molecular Weight324.49 g/mol
Exact Mass324.23
IUPAC Name4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
SMILESCCCCCCCCC[n+]1ccc(C=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C22H29NO/c1-2-3-4-5-6-7-8-17-23-18-15-21(16-19-23)10-9-20-11-13-22(24)14-12-20/h9-16,18-19H,2-8,17H2,1H3/p+1
InChIKeyOYRZXMJFIODSDE-UHFFFAOYSA-O
XLogP5.60
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol?
The IUPAC name of 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol (CID 76565841) is 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol.
What is the SMILES notation for 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol?
The canonical SMILES for 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol is CCCCCCCCC[n+]1ccc(C=Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol?
The InChIKey is OYRZXMJFIODSDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29NO/c1-2-3-4-5-6-7-8-17-23-18-15-21(16-19-23)10-9-20-11-13-22(24)14-12-20/h9-16,18-19H,2-8,17H2,1H3/p+1.
What are the key properties of 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol?
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol has a molecular weight of 324.49 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol is sourced from PubChem (CID 76565841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).