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

C28H33IN2O2 — CID 11421555

IUPAC2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide
SMILESCc1cc(C)cc(-c2ccc(OCC[N+](C)(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1.[I-]
InChIInChI=1S/C28H32N2O2.HI/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);1H/b12-8+;
InChIKeyICXKVXATKMVWTK-MXZHIVQLSA-N
MW556.49 g/mol
LogP2.54
Rot. Bonds8

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

2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide (PubChem CID 11421555) has the molecular formula C28H33IN2O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide
PubChem CID11421555
Molecular FormulaC28H33IN2O2
Molecular Weight556.49 g/mol
Exact Mass556.16
IUPAC Name2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide
SMILESCc1cc(C)cc(-c2ccc(OCC[N+](C)(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1.[I-]
InChIInChI=1S/C28H32N2O2.HI/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);1H/b12-8+;
InChIKeyICXKVXATKMVWTK-MXZHIVQLSA-N
XLogP2.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
CID 11421556
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 iodide?
The IUPAC name of 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide (CID 11421555) is 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide is Cc1cc(C)cc(-c2ccc(OCC[N+](C)(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1.[I-].
What is the InChIKey of 2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide?
The InChIKey is ICXKVXATKMVWTK-MXZHIVQLSA-N. The full InChI is InChI=1S/C28H32N2O2.HI/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);1H/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 iodide?
2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide has a molecular weight of 556.49 g/mol, XLogP of 2.54, 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 iodide is sourced from PubChem (CID 11421555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).