2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium

C28H33N2O2+ — CID 11421556

IUPAC2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium
SMILESCc1cc(C)cc(-c2ccc(OCC[N+](C)(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1
InChIInChI=1S/C28H32N2O2/c1-20-16-21(2)18-25(17-20)23-9-13-28(32-15-14-30(3,4)5)24(19-23)8-12-27(31)22-6-10-26(29)11-7-22/h6-13,16-19H,14-15H2,1-5H3,(H-,29,31)/p+1/b12-8+
InChIKeyINIZXOWRAIIOGR-XYOKQWHBSA-O
MW429.58 g/mol
LogP5.53
Rot. Bonds8

About 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium

2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium (PubChem CID 11421556) has the molecular formula C28H33N2O2+ and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium
PubChem CID11421556
Molecular FormulaC28H33N2O2+
Molecular Weight429.58 g/mol
Exact Mass429.25
IUPAC Name2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium
SMILESCc1cc(C)cc(-c2ccc(OCC[N+](C)(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1
InChIInChI=1S/C28H32N2O2/c1-20-16-21(2)18-25(17-20)23-9-13-28(32-15-14-30(3,4)5)24(19-23)8-12-27(31)22-6-10-26(29)11-7-22/h6-13,16-19H,14-15H2,1-5H3,(H-,29,31)/p+1/b12-8+
InChIKeyINIZXOWRAIIOGR-XYOKQWHBSA-O
XLogP5.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide
CID 11421555
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 69218969
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 69218021
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11238797
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 11399261
N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69215253
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555
(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
CID 18179158
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium
CID 143042008
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium (CID 11421556) is 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium is Cc1cc(C)cc(-c2ccc(OCC[N+](C)(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1.
What is the InChIKey of 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium?
The InChIKey is INIZXOWRAIIOGR-XYOKQWHBSA-O. The full InChI is InChI=1S/C28H32N2O2/c1-20-16-21(2)18-25(17-20)23-9-13-28(32-15-14-30(3,4)5)24(19-23)8-12-27(31)22-6-10-26(29)11-7-22/h6-13,16-19H,14-15H2,1-5H3,(H-,29,31)/p+1/b12-8+.
What are the key properties of 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium?
2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium has a molecular weight of 429.58 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 11421556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).