2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate

C26H30N2O3 — CID 74934939

IUPAC2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(C=Cc2cc[n+](CCO)cc2)cc1
InChIInChI=1S/C24H27N2O.C2H4O2/c1-2-26(20-23-6-4-3-5-7-23)24-12-10-21(11-13-24)8-9-22-14-16-25(17-15-22)18-19-27;1-2(3)4/h3-17,27H,2,18-20H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFYHABCCBCYOHGI-UHFFFAOYSA-M
MW418.54 g/mol
LogP2.92
Rot. Bonds8

About 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate

2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate (PubChem CID 74934939) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate.

Molecular Properties

Compound Name2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate
PubChem CID74934939
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(C=Cc2cc[n+](CCO)cc2)cc1
InChIInChI=1S/C24H27N2O.C2H4O2/c1-2-26(20-23-6-4-3-5-7-23)24-12-10-21(11-13-24)8-9-22-14-16-25(17-15-22)18-19-27;1-2(3)4/h3-17,27H,2,18-20H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFYHABCCBCYOHGI-UHFFFAOYSA-M
XLogP2.92
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate?
The IUPAC name of 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate (CID 74934939) is 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate.
What is the SMILES notation for 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate?
The canonical SMILES for 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate is CC(=O)[O-].CCN(Cc1ccccc1)c1ccc(C=Cc2cc[n+](CCO)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate?
The InChIKey is FYHABCCBCYOHGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O.C2H4O2/c1-2-26(20-23-6-4-3-5-7-23)24-12-10-21(11-13-24)8-9-22-14-16-25(17-15-22)18-19-27;1-2(3)4/h3-17,27H,2,18-20H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate?
2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate has a molecular weight of 418.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[benzyl(ethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol acetate is sourced from PubChem (CID 74934939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).