4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide

C35H56BrNO — CID 11563311

IUPAC4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[Br-]
InChIInChI=1S/C35H55NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33;/h22-29,31-32H,2-21,30H2,1H3;1H
InChIKeyUMFHSVIHWZOGQK-UHFFFAOYSA-N
MW586.74 g/mol
LogP7.68
Rot. Bonds23

About 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide

4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide (PubChem CID 11563311) has the molecular formula C35H56BrNO and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide.

Molecular Properties

Compound Name4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide
PubChem CID11563311
Molecular FormulaC35H56BrNO
Molecular Weight586.74 g/mol
Exact Mass585.35
IUPAC Name4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[Br-]
InChIInChI=1S/C35H55NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33;/h22-29,31-32H,2-21,30H2,1H3;1H
InChIKeyUMFHSVIHWZOGQK-UHFFFAOYSA-N
XLogP7.68
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 57.68
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
The IUPAC name of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide (CID 11563311) is 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide.
What is the SMILES notation for 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
The canonical SMILES for 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[Br-].
What is the InChIKey of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
The InChIKey is UMFHSVIHWZOGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33;/h22-29,31-32H,2-21,30H2,1H3;1H.
What are the key properties of 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide has a molecular weight of 586.74 g/mol, XLogP of 7.68, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenol bromide is sourced from PubChem (CID 11563311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).