[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate

C33H50NO2+ — CID 67809967

IUPAC[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C33H50NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-34-28-25-32(26-29-34)20-19-31-21-23-33(24-22-31)36-30(2)35/h19-26,28-29H,3-18,27H2,1-2H3/q+1
InChIKeyPHSHINOYDCFPHC-UHFFFAOYSA-N
MW492.77 g/mol
LogP9.33
Rot. Bonds20

About [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate

[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate (PubChem CID 67809967) has the molecular formula C33H50NO2+ and a molecular weight of 492.77 g/mol. Its IUPAC name is [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
PubChem CID67809967
Molecular FormulaC33H50NO2+
Molecular Weight492.77 g/mol
Exact Mass492.38
IUPAC Name[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C33H50NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-34-28-25-32(26-29-34)20-19-31-21-23-33(24-22-31)36-30(2)35/h19-26,28-29H,3-18,27H2,1-2H3/q+1
InChIKeyPHSHINOYDCFPHC-UHFFFAOYSA-N
XLogP9.33
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium
CID 67810130
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
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
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
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 19765978

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate (CID 67809967) is [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate is CCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate?
The InChIKey is PHSHINOYDCFPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-34-28-25-32(26-29-34)20-19-31-21-23-33(24-22-31)36-30(2)35/h19-26,28-29H,3-18,27H2,1-2H3/q+1.
What are the key properties of [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate?
[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate has a molecular weight of 492.77 g/mol, XLogP of 9.33, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 67809967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).